ID: ALA2159527

Max Phase: Preclinical

Molecular Formula: C17H18Cl2FN3O

Molecular Weight: 370.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1cccc(F)c1

Standard InChI:  InChI=1S/C17H18Cl2FN3O/c18-13-7-12(8-14(19)9-13)11-21-5-2-6-22-17(24)23-16-4-1-3-15(20)10-16/h1,3-4,7-10,21H,2,5-6,11H2,(H2,22,23,24)

Standard InChI Key:  OTNNXBAYBHPBLA-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: 370.25

Molecular Weight (Monoisotopic): 369.0811

AlogP: 4.43

#Rotatable Bonds: 7

Polar Surface Area: 53.16

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.03

CX Basic pKa: 9.02

CX LogP: 3.87

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 24

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