ID: ALA2402133

Max Phase: Preclinical

Molecular Formula: C32H33N5O6

Molecular Weight: 583.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21

Standard InChI:  InChI=1S/C32H33N5O6/c1-6-13-36-22-8-7-20(42-4)14-19(22)15-21(30(36)40)25-26-23(16-32(2,3)17-24(26)38)37(28(33)27(25)31(41)43-5)35-29(39)18-9-11-34-12-10-18/h6-12,14-15,25H,1,13,16-17,33H2,2-5H3,(H,35,39)

Standard InChI Key:  KPWZPEHNCYGXBV-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: 583.65

Molecular Weight (Monoisotopic): 583.2431

AlogP: 3.32

#Rotatable Bonds: 7

Polar Surface Area: 145.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.07

CX Basic pKa: 3.17

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -0.84

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