ITCMDBv1
IngredientID 30754

Proteins

C40H49Cl2N5O4

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Relationship Network

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30754
Core Entity Id
37364
Source Entity Count
1
Preferred Name
Proteins
Name En
Pubchem Id
17754765
Smiles Canonical
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl
Molecular Formula
C40H49Cl2N5O4
Molecular Weight
734.7690
Inchikey
DJZBZZRLUQDRII-IOLBBIBUSA-N
Inchi
InChI=1S/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m0/s1
Isomeric Smiles
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl
Cas Id
Ob Score
Mol Logp
7.1790
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.2570
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Proteins
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proteins
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
proteins
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
939981-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
939981-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50434283
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50434283
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2386350
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2386350
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40590834
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40590834
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3541481
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3541481
Role
alias
Source
itcmdb_public
Preferred
No
Name
p53 and MDM2 proteins-interaction-inhibitor (chiral)
Role
alias
Source
itcmdb_public
Preferred
No
Name
p53 and MDM2 proteins-interaction-inhibitor (racemic)
Role
alias
Source
HERB_v2
Preferred
No
Name
p53 and MDM2 proteins-interaction-inhibitor (racemic)
Role
alias
Source
itcmdb_public
Preferred
No
Name
p53 and MDM2 proteins-interaction-inhibitor chiral
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanone939981-37-0BDBM50434283CHEMBL2386350DTXSID40590834SCHEMBL3541481p53 and MDM2 proteins-interaction-inhibitor (chiral)p53 and MDM2 proteins-interaction-inhibitor (racemic)p53 and MDM2 proteins-interaction-inhibitor chiral

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040897
Tcmid
23917
Pub Chem
17754765
Tcmbank
TCMBANKIN017045

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m0/s1
Mol Wt
734.7690000000003
Smiles
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl
Mol Log P
7.179000000000009
In Ch Ikey
DJZBZZRLUQDRII-IOLBBIBUSA-N
Num Hdonors
0
Drug Likeness
0.257
Num Hacceptors
6
Isomeric Smiles
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl
Canonical Smiles
CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)(C)C5=CC=C(C=C5)Cl)(C)C6=CC=C(C=C6)Cl
Herb Alias Names
939981-37-0p53 and MDM2 proteins-interaction-inhibitor chiralp53 and MDM2 proteins-interaction-inhibitor (chiral)2-[4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro-4,5-dimethyl-1H-imidazol-1-yl]carbonyl]-1-piperazinyl]-1-(4-morpholinyl)ethanoneCHEMBL23863502-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanonep53 and MDM2 proteins-interaction-inhibitor (racemic)SCHEMBL3541481DTXSID40590834BDBM50434283
Molecular Formula
C40H49Cl2N5O4
Molecular Formula
C40H49Cl2N5O4
Num Rotatable Bonds
7