ID: ALA321359

Max Phase: Preclinical

Molecular Formula: C14H12N2O

Molecular Weight: 224.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cccc1/C=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C14H12N2O/c1-16-8-4-5-10(16)9-12-11-6-2-3-7-13(11)15-14(12)17/h2-9H,1H3,(H,15,17)/b12-9+

Standard InChI Key:  WSUCIBGSTGQSRL-FMIVXFBMSA-N

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

Properties

Molecular Weight: 224.26

Molecular Weight (Monoisotopic): 224.0950

AlogP: 2.52

#Rotatable Bonds: 1

Polar Surface Area: 34.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.29

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.91

References

1. Vieth M, Cummins DJ..  (2000)  DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors.,  43  (16): [PMID:10956210] [10.1021/jm990609e]

2. Yu H, Wang Z, Zhang L, Zhang J, Huang Q..  (2007)  Pharmacophore modeling and in silico screening for new KDR kinase inhibitors.,  17  (8): [PMID:17306530] [10.1016/j.bmcl.2007.01.089]

Source

Source(1):

• Scientific Literature