ID: ALA4447540

Max Phase: Preclinical

Molecular Formula: C15H12N4O4S2

Molecular Weight: 376.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1

Standard InChI:  InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)

Standard InChI Key:  JCOQDKZVKXILLW-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: 376.42

Molecular Weight (Monoisotopic): 376.0300

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 110.28

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.08

CX Basic pKa: 1.01

CX LogP: 2.78

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.19

References

1. Chikhale RV, Barmade MA, Murumkar PR, Yadav MR..  (2018)  Overview of the Development of DprE1 Inhibitors for Combating the Menace of Tuberculosis.,  61  (19): [PMID:29851474] [10.1021/acs.jmedchem.8b00281]

2. Fernandes GFS, Thompson AM, Castagnolo D, Denny WA, Dos Santos JL..  (2022)  Tuberculosis Drug Discovery: Challenges and New Horizons.,  65  (11.0): [PMID:35612311] [10.1021/acs.jmedchem.2c00227]

3. 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