ID: ALA4210409

Max Phase: Preclinical

Molecular Formula: C22H12N2O5S

Molecular Weight: 416.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H12N2O5S/c23-11-15(20-24-17-3-1-2-4-19(17)30-20)10-16-5-6-18(29-16)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10H,(H,25,26)(H,27,28)/b15-10+

Standard InChI Key:  RWZROUGAIMYXDL-XNTDXEJSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.41

Molecular Weight (Monoisotopic): 416.0467

AlogP: 5.02

#Rotatable Bonds: 5

Polar Surface Area: 124.42

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.42

CX Basic pKa: 0.50

CX LogP: 4.49

CX LogD: -1.95

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.37

References

1. Reshma RS, Jeankumar VU, Kapoor N, Saxena S, Bobesh KA, Vachaspathy AR, Kolattukudy PE, Sriram D..  (2017)  Mycobacterium tuberculosis lysine-ɛ-aminotransferase a potential target in dormancy: Benzothiazole based inhibitors.,  25  (10): [PMID:28389113] [10.1016/j.bmc.2017.03.053]

Source

Source(1):

• Scientific Literature