ID: ALA37719

Max Phase: Preclinical

Molecular Formula: C10H10N2O3S

Molecular Weight: 238.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC1Sc2ccccc2NC1=O)NO

Standard InChI:  InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)

Standard InChI Key:  UKDWCJNGBPZOBU-UHFFFAOYSA-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: 238.27

Molecular Weight (Monoisotopic): 238.0412

AlogP: 0.99

#Rotatable Bonds: 2

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.89

CX Basic pKa:

CX LogP: 0.35

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -1.02

References

1. Molteni V, He X, Nabakka J, Yang K, Kreusch A, Gordon P, Bursulaya B, Warner I, Shin T, Biorac T, Ryder NS, Goldberg R, Doughty J, He Y..  (2004)  Identification of novel potent bicyclic peptide deformylase inhibitors.,  14  (6): [PMID:15006385] [10.1016/j.bmcl.2004.01.014]

2. O'Malley S, Sareth S, Jiao GS, Kim S, Thai A, Cregar-Hernandez L, McKasson L, Margosiak SA, Johnson AT..  (2013)  Virtual medicinal chemistry: in silico pre-docking functional group transformation for discovery of novel inhibitors of botulinum toxin serotype A light chain.,  23  (9): [PMID:23545109] [10.1016/j.bmcl.2013.03.030]

Source

Source(1):

• Scientific Literature