ID: ALA5172812

Max Phase: Preclinical

Molecular Formula: C21H21N3O4S2

Molecular Weight: 443.55

Representations

Canonical SMILES:  O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CCCCC1

Standard InChI:  InChI=1S/C21H21N3O4S2/c25-17(24-21(27)28-12-13-6-2-1-3-7-13)14-10-11-29-19(14)23-18(26)20-22-15-8-4-5-9-16(15)30-20/h4-5,8-11,13H,1-3,6-7,12H2,(H,23,26)(H,24,25,27)

Standard InChI Key:  ZFZUXEVYZVMQAH-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: 443.55

Molecular Weight (Monoisotopic): 443.0973

AlogP: 5.06

#Rotatable Bonds: 5

Polar Surface Area: 97.39

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.07

CX Basic pKa:

CX LogP: 5.75

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.87

References

1. Liu J, Dai H, Wang B, Liu H, Tian Z, Zhang Y..  (2022)  Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains.,  227  [PMID:34700267] [10.1016/j.ejmech.2021.113932]

Source

Source(1):

• Scientific Literature