ID: ALA2402118

Max Phase: Preclinical

Molecular Formula: C29H27N5O5

Molecular Weight: 525.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21

Standard InChI:  InChI=1S/C29H27N5O5/c1-3-15-33-20-8-5-4-7-18(20)16-19(28(33)37)23-24-21(9-6-10-22(24)35)34(26(30)25(23)29(38)39-2)32-27(36)17-11-13-31-14-12-17/h3-5,7-8,11-14,16,23H,1,6,9-10,15,30H2,2H3,(H,32,36)

Standard InChI Key:  XZWDOWJXEFEWJP-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: 525.57

Molecular Weight (Monoisotopic): 525.2012

AlogP: 2.68

#Rotatable Bonds: 6

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: 1.48

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.93

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