ID: ALA4476534

Max Phase: Preclinical

Molecular Formula: C18H18N4O2S

Molecular Weight: 354.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C

Standard InChI:  InChI=1S/C18H18N4O2S/c1-11-6-5-8-14(12(11)2)19-16(24)10-25-18-20-17(21-22-18)13-7-3-4-9-15(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22)

Standard InChI Key:  WHBHHAKSCKVYCJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.44

Molecular Weight (Monoisotopic): 354.1150

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 90.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa: 0.06

CX LogP: 4.25

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.84

References

1. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

2. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

Source

Source(1):

• Scientific Literature