ID: ALA2059067

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O4S

Molecular Weight: 376.82

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-122400
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H13ClN2O4S/c1-11-16(10-12-2-4-13(18)5-3-12)17(21)20(19-11)14-6-8-15(9-7-14)25(22,23)24/h2-10H,1H3,(H,22,23,24)/b16-10+

Standard InChI Key:  YWTRFOQAFFEZPZ-MHWRWJLKSA-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: 376.82

Molecular Weight (Monoisotopic): 376.0285

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 87.04

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.20

CX Basic pKa:

CX LogP: 1.38

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.38

References

1. Lavecchia A, Di Giovanni C, Pesapane A, Montuori N, Ragno P, Martucci NM, Masullo M, De Vendittis E, Novellino E..  (2012)  Discovery of new inhibitors of Cdc25B dual specificity phosphatases by structure-based virtual screening.,  55  (9): [PMID:22524450] [10.1021/jm201624h]

Source

Source(1):

• Scientific Literature