ID: ALA2402137

Max Phase: Preclinical

Molecular Formula: C30H28ClN5O5

Molecular Weight: 574.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C30H28ClN5O5/c1-3-14-35-21-9-8-19(31)15-18(21)16-20(29(35)39)24-25-22(6-5-7-23(25)37)36(27(32)26(24)30(40)41-4-2)34-28(38)17-10-12-33-13-11-17/h3,8-13,15-16,24H,1,4-7,14,32H2,2H3,(H,34,38)

Standard InChI Key:  FEQRWCDJUSBYOQ-UHFFFAOYSA-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: 574.04

Molecular Weight (Monoisotopic): 573.1779

AlogP: 3.72

#Rotatable Bonds: 7

Polar Surface Area: 136.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: 3.17

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.16

References

1. Jardosh HH, Patel MP..  (2013)  Design and synthesis of biquinolone-isoniazid hybrids as a new class of antitubercular and antimicrobial agents.,  65  [PMID:23747804] [10.1016/j.ejmech.2013.05.003]

Source

Source(1):

• Scientific Literature