ID: ALA4454819

Max Phase: Preclinical

Molecular Formula: C21H18N2O3S

Molecular Weight: 378.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1

Standard InChI:  InChI=1S/C21H18N2O3S/c1-2-15-8-11-18(12-9-15)27(24,25)23-17-10-13-20-19(14-17)22-21(26-20)16-6-4-3-5-7-16/h3-14,23H,2H2,1H3

Standard InChI Key:  YAIHXAATRHGATA-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: 378.45

Molecular Weight (Monoisotopic): 378.1038

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 72.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa: 0.75

CX LogP: 4.79

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.77

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