trans-N'-((8-Methylquinolin-6-yl)methylene)-2-phenylcyclopropanecarbohydrazide

ID: ALA3932101

Chembl Id: CHEMBL3932101

PubChem CID: 49835738

Max Phase: Preclinical

Molecular Formula: C21H19N3O

Molecular Weight: 329.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc2cccnc12

Standard InChI:  InChI=1S/C21H19N3O/c1-14-10-15(11-17-8-5-9-22-20(14)17)13-23-24-21(25)19-12-18(19)16-6-3-2-4-7-16/h2-11,13,18-19H,12H2,1H3,(H,24,25)/b23-13+/t18-,19+/m0/s1

Standard InChI Key:  WVMUMGJCMIBIHB-VKCZAOEGSA-N

Alternative Forms

1. Parent:

   

   ALA3932101

   (1R,2R)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.40

Molecular Weight (Monoisotopic): 329.1528

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 54.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 4.37

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.28

References

1.  (2011)  Hydrazone compounds and their use, 

Source

Source(1):

• Patent Bioactivity Data