ID: ALA2159526

Max Phase: Preclinical

Molecular Formula: C17H19Cl2N3O2

Molecular Weight: 368.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)

Standard InChI Key:  GNDFIQUTHVHDAI-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: 368.26

Molecular Weight (Monoisotopic): 367.0854

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 73.39

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa: 8.81

CX LogP: 2.93

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.37

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