ID: ALA3108834

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N4O3S

Molecular Weight: 411.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1

Standard InChI:  InChI=1S/C16H12Cl2N4O3S/c1-8-4-13(22-25-8)20-15(24)12-7-26-16(19-12)21-14(23)6-9-2-3-10(17)11(18)5-9/h2-5,7H,6H2,1H3,(H,19,21,23)(H,20,22,24)

Standard InChI Key:  UPNLZZGYTQBGLI-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: 411.27

Molecular Weight (Monoisotopic): 410.0007

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 97.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.87

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -2.69

References

1. Brimacombe KR, Walsh MJ, Liu L, Vásquez-Valdivieso MG, Morgan HP, McNae I, Fothergill-Gilmore LA, Michels PA, Auld DS, Simeonov A, Walkinshaw MD, Shen M, Boxer MB..  (2014)  Identification of ML251, a Potent Inhibitor of T. brucei and T. cruzi Phosphofructokinase.,  5  (1): [PMID:24900769] [10.1021/ml400259d]

Source

Source(1):

• Scientific Literature