ID: ALA1232971

Max Phase: Preclinical

Molecular Formula: C9H8ClNO2

Molecular Weight: 197.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1)NO

Standard InChI:  InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+

Standard InChI Key:  YPYUWBDOEMPXSK-ZZXKWVIFSA-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: 197.62

Molecular Weight (Monoisotopic): 197.0244

AlogP: 1.86

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.43

Np Likeness Score: -0.33

References

1. Ai T, Xu Y, Qiu L, Geraghty RJ, Chen L..  (2015)  Hydroxamic acids block replication of hepatitis C virus.,  58  (2): [PMID:25490700] [10.1021/jm501330g]

2. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature