ID: ALA3108833

Max Phase: Preclinical

Molecular Formula: C14H15Cl2N3O4S

Molecular Weight: 392.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1

Standard InChI:  InChI=1S/C14H15Cl2N3O4S/c1-9-6-13(18-23-9)19-24(21,22)5-4-17-14(20)8-10-2-3-11(15)12(16)7-10/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,18,19)

Standard InChI Key:  TZSMCCAKJZATDX-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: 392.26

Molecular Weight (Monoisotopic): 391.0160

AlogP: 2.39

#Rotatable Bonds: 7

Polar Surface Area: 101.30

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.27

CX Basic pKa: 0.42

CX LogP: 1.72

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -2.21

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