ID: ALA2402103

Max Phase: Preclinical

Molecular Formula: C17H11ClF3N3OS

Molecular Weight: 397.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1

Standard InChI:  InChI=1S/C17H11ClF3N3OS/c18-12-5-7-13(8-6-12)22-16(25)24-14-9-26-15(23-14)10-1-3-11(4-2-10)17(19,20)21/h1-9H,(H2,22,24,25)

Standard InChI Key:  MFSCSVBDDLAACN-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: 397.81

Molecular Weight (Monoisotopic): 397.0263

AlogP: 6.13

#Rotatable Bonds: 3

Polar Surface Area: 54.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.98

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.78

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.93

References

1. Ettari R, Tamborini L, Angelo IC, Micale N, Pinto A, De Micheli C, Conti P..  (2013)  Inhibition of rhodesain as a novel therapeutic modality for human African trypanosomiasis.,  56  (14): [PMID:23611656] [10.1021/jm301424d]

Source

Source(1):

• Scientific Literature