ID: ALA5185220

Max Phase: Preclinical

Molecular Formula: C19H21N3O6S2

Molecular Weight: 451.53

Representations

Canonical SMILES:  COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

Standard InChI:  InChI=1S/C19H21N3O6S2/c1-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)

Standard InChI Key:  OSLNUEYHTRRWEB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 451.53

Molecular Weight (Monoisotopic): 451.0872

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 121.88

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.11

CX Basic pKa:

CX LogP: 3.02

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -2.08

References

1. Qin R, Wang P, Wang B, Fu L, Batt SM, Besra GS, Wu C, Wang Y, Huang H, Lu Y, Li G..  (2022)  Identification of thiophene-benzenesulfonamide derivatives for the treatment of multidrug-resistant tuberculosis.,  231  [PMID:35101648] [10.1016/j.ejmech.2022.114145]

Source

Source(1):

• Scientific Literature