Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29490
- Core Entity Id
- 35963
- Source Entity Count
- 1
- Preferred Name
- Peroxidase
- Name En
- Pubchem Id
- 9865515
- Smiles Canonical
- OP(O)OP(O)OP(O)O
- Molecular Formula
- C23H20N6O
- Molecular Weight
- 396.4540
- Inchikey
- HRNLUBSXIHFDHP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
- Isomeric Smiles
- C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 3.9852
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peroxidase
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Peroxidase
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peroxidase
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
726169-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
726169-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
9003-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9003-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
MGCD-0103
Role
alias
Source
itcmdb_public
Preferred
No
Name
MGCD0103
Role
alias
Source
HERB_v2
Preferred
No
Name
Mocetinostat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mocetinostat
Role
alias
Source
HERB_v2
Preferred
No
Name
Mocetinostat (MGCD0103)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mocetinostat (MGCD0103)
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDE
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
726169-73-99003-99-0MGCD-0103MGCD0103MocetinostatMocetinostat (MGCD0103)N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDE
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039300
Tcmid
33682
Pub Chem
9865515
Tcmbank
TCMBANKIN010406
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
Mol Wt
396.4540000000001
Smiles
OP(O)OP(O)OP(O)O
Mol Log P
3.985200000000002
In Ch Ikey
HRNLUBSXIHFDHP-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.426
Num Hacceptors
6
Isomeric Smiles
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
Canonical Smiles
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
Herb Alias Names
Mocetinostat726169-73-9MGCD0103MGCD-01039003-99-0N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDEMGCD 0103Mocetinostat (MGCD0103)N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
Molecular Formula
H5O7P3
Molecular Formula
C23H20N6O
Num Rotatable Bonds
6