ID: ALA2402136

Max Phase: Preclinical

Molecular Formula: C29H26ClN5O5

Molecular Weight: 560.01

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)cc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C29H26ClN5O5/c1-3-13-34-20-8-7-18(30)14-17(20)15-19(28(34)38)23-24-21(5-4-6-22(24)36)35(26(31)25(23)29(39)40-2)33-27(37)16-9-11-32-12-10-16/h3,7-12,14-15,23H,1,4-6,13,31H2,2H3,(H,33,37)

Standard InChI Key:  IFCWCIBEUQSYSN-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: 560.01

Molecular Weight (Monoisotopic): 559.1622

AlogP: 3.33

#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: 2.08

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.10

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