ID: ALA3581506

Max Phase: Preclinical

Molecular Formula: C10H8N2OS

Molecular Weight: 204.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(-c2ccccn2)s1

Standard InChI:  InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)

Standard InChI Key:  BPSZHKPVINNIBN-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: 204.25

Molecular Weight (Monoisotopic): 204.0357

AlogP: 1.91

#Rotatable Bonds: 2

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 3.19

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.81

Np Likeness Score: -1.41

References

1. Dai R, Geders TW, Liu F, Park SW, Schnappinger D, Aldrich CC, Finzel BC..  (2015)  Fragment-based exploration of binding site flexibility in Mycobacterium tuberculosis BioA.,  58  (13): [PMID:26068403] [10.1021/acs.jmedchem.5b00092]

2. Morreale FE, Bortoluzzi A, Chaugule VK, Arkinson C, Walden H, Ciulli A..  (2017)  Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening.,  60  (9): [PMID:28437106] [10.1021/acs.jmedchem.7b00147]

Source

Source(1):

• Scientific Literature