ID: ALA4450124

Max Phase: Preclinical

Molecular Formula: C20H16N2O4S

Molecular Weight: 380.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1

Standard InChI:  InChI=1S/C20H16N2O4S/c1-25-16-8-10-17(11-9-16)27(23,24)22-15-7-12-19-18(13-15)21-20(26-19)14-5-3-2-4-6-14/h2-13,22H,1H3

Standard InChI Key:  JIEZXRHKELJUHK-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: 380.43

Molecular Weight (Monoisotopic): 380.0831

AlogP: 4.30

#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: 7.88

CX Basic pKa: 0.75

CX LogP: 3.67

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.66

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