ID: ALA2402119

Max Phase: Preclinical

Molecular Formula: C30H29N5O5

Molecular Weight: 539.59

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)cc2ccccc21

Standard InChI:  InChI=1S/C30H29N5O5/c1-3-16-34-21-9-6-5-8-19(21)17-20(29(34)38)24-25-22(10-7-11-23(25)36)35(27(31)26(24)30(39)40-4-2)33-28(37)18-12-14-32-15-13-18/h3,5-6,8-9,12-15,17,24H,1,4,7,10-11,16,31H2,2H3,(H,33,37)

Standard InChI Key:  FCYPZROBCDVQTL-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: 539.59

Molecular Weight (Monoisotopic): 539.2169

AlogP: 3.07

#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: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.99

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