ID: ALA4548800

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O4S

Molecular Weight: 414.87

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1

Standard InChI:  InChI=1S/C20H15ClN2O4S/c1-26-18-9-7-14(21)11-19(18)28(24,25)23-15-8-10-17-16(12-15)22-20(27-17)13-5-3-2-4-6-13/h2-12,23H,1H3

Standard InChI Key:  GMVIJCNJXXMNBV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 414.87

Molecular Weight (Monoisotopic): 414.0441

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.78

CX Basic pKa: 0.75

CX LogP: 4.28

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.93

References

1. Washburn A, Abdeen S, Ovechkina Y, Ray AM, Stevens M, Chitre S, Sivinski J, Park Y, Johnson J, Hoang QQ, Chapman E, Parish T, Johnson SM..  (2019)  Dual-targeting GroEL/ES chaperonin and protein tyrosine phosphatase B (PtpB) inhibitors: A polypharmacology strategy for treating Mycobacterium tuberculosis infections.,  29  (13): [PMID:31047750] [10.1016/j.bmcl.2019.04.034]

Source

Source(1):

• Scientific Literature