ID: ALA2402131

Max Phase: Preclinical

Molecular Formula: C31H31N5O6

Molecular Weight: 569.62

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(OC)ccc21

Standard InChI:  InChI=1S/C31H31N5O6/c1-4-15-35-22-10-9-20(41-3)16-19(22)17-21(30(35)39)25-26-23(7-6-8-24(26)37)36(28(32)27(25)31(40)42-5-2)34-29(38)18-11-13-33-14-12-18/h4,9-14,16-17,25H,1,5-8,15,32H2,2-3H3,(H,34,38)

Standard InChI Key:  MHVCUGRMHUICGD-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: 569.62

Molecular Weight (Monoisotopic): 569.2274

AlogP: 3.08

#Rotatable Bonds: 8

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: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -0.97

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