ID: ALA2402107

Max Phase: Preclinical

Molecular Formula: C17H14Cl2N2O3S

Molecular Weight: 397.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C17H14Cl2N2O3S/c1-2-24-16(23)10-3-6-12(7-4-10)20-17(25)21-15(22)11-5-8-13(18)14(19)9-11/h3-9H,2H2,1H3,(H2,20,21,22,25)

Standard InChI Key:  YOHOSWHYUKYHIA-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: 397.28

Molecular Weight (Monoisotopic): 396.0102

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.84

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