| Drug Name |
Benzyl amine derivative 1
|
| Synonyms |
PMID29171765-Compound-Figure2a |
| Drug Type |
Small molecular drug
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| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
428.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
2.1 |
| Rotatable Bond Count (rotbonds) |
8 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
4 |
| Chemical Identifiers |
- Formula
- C25H28N6O
- IUPAC Name
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide - Canonical SMILES
-
CC1=C(C=CC(=C1)CN)CNC(=O)C2=CN(N=C2)CC3=CC=C(C=C3)CN4C=C(C=N4)C
- InChI
-
InChI=1S/C25H28N6O/c1-18-11-28-30(14-18)15-20-3-5-21(6-4-20)16-31-17-24(13-29-31)25(32)27-12-23-8-7-22(10-26)9-19(23)2/h3-9,11,13-14,17H,10,12,15-16,26H2,1-2H3,(H,27,32)
- InChIKey
-
KMRPNZXNLYKBNI-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 86290439
- TTD ID
- D02YUQ
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