ID: ALA1802755

Max Phase: Preclinical

Molecular Formula: C17H12N4O4

Molecular Weight: 336.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C/c1cccc(Nc2cnc3ccc([N+](=O)[O-])cc3n2)c1

Standard InChI:  InChI=1S/C17H12N4O4/c22-17(23)7-4-11-2-1-3-12(8-11)19-16-10-18-14-6-5-13(21(24)25)9-15(14)20-16/h1-10H,(H,19,20)(H,22,23)/b7-4+

Standard InChI Key:  IMFNKHQGKZNCSM-QPJJXVBHSA-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: 336.31

Molecular Weight (Monoisotopic): 336.0859

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 118.25

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.73

CX Basic pKa: 0.58

CX LogP: 3.44

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.22

References

1. Deng J, Feng E, Ma S, Zhang Y, Liu X, Li H, Huang H, Zhu J, Zhu W, Shen X, Miao L, Liu H, Jiang H, Li J..  (2011)  Design and synthesis of small molecule RhoA inhibitors: a new promising therapy for cardiovascular diseases?,  54  (13): [PMID:21615130] [10.1021/jm200161c]

Source

Source(1):

• Scientific Literature