ID: ALA2159536

Max Phase: Preclinical

Molecular Formula: C16H20ClN3O2S

Molecular Weight: 353.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1

Standard InChI:  InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21)

Standard InChI Key:  FARFGOOSWAQYQX-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: 353.88

Molecular Weight (Monoisotopic): 353.0965

AlogP: 3.71

#Rotatable Bonds: 8

Polar Surface Area: 62.39

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa: 9.04

CX LogP: 2.75

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -2.01

References

1. Shibata S, Gillespie JR, Ranade RM, Koh CY, Kim JE, Laydbak JU, Zucker FH, Hol WG, Verlinde CL, Buckner FS, Fan E..  (2012)  Urea-based inhibitors of Trypanosoma brucei methionyl-tRNA synthetase: selectivity and in vivo characterization.,  55  (14): [PMID:22720744] [10.1021/jm300303e]

Source

Source(1):

• Scientific Literature