ID: ALA604950

Max Phase: Preclinical

Molecular Formula: C25H32Cl2N2O3

Molecular Weight: 479.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C25H32Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-16-28-25(31)32-23-15-14-20(27)18-22(23)24(30)29-21-13-11-12-19(26)17-21/h11-15,17-18H,2-10,16H2,1H3,(H,28,31)(H,29,30)

Standard InChI Key:  KSLNYHMTVGDCND-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: 479.45

Molecular Weight (Monoisotopic): 478.1790

AlogP: 7.86

#Rotatable Bonds: 13

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa:

CX LogP: 8.21

CX LogD: 8.21

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.08

References

1. Férriz JM, Vávrová K, Kunc F, Imramovský A, Stolaríková J, Vavríková E, Vinsová J..  (2010)  Salicylanilide carbamates: antitubercular agents active against multidrug-resistant Mycobacterium tuberculosis strains.,  18  (3): [PMID:20060303] [10.1016/j.bmc.2009.12.055]

2. Imramovsky A, Pesko M, Ferriz JM, Kralova K, Vinsova J, Jampilek J..  (2011)  Photosynthesis-Inhibiting efficiency of 4-chloro-2-(chlorophenylcarbamoyl)phenyl alkylcarbamates.,  21  (15): [PMID:21724391] [10.1016/j.bmcl.2011.05.118]

Source

Source(1):

• Scientific Literature