ID: ALA2402120

Max Phase: Preclinical

Molecular Formula: C31H31N5O5

Molecular Weight: 553.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H31N5O5/c1-4-16-35-22-9-6-5-8-20(22)17-21(30(35)39)25-26-23(10-7-11-24(26)37)36(28(32)27(25)31(40)41-18(2)3)34-29(38)19-12-14-33-15-13-19/h4-6,8-9,12-15,17-18,25H,1,7,10-11,16,32H2,2-3H3,(H,34,38)

Standard InChI Key:  NBLJSOPRECEKPC-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: 553.62

Molecular Weight (Monoisotopic): 553.2325

AlogP: 3.46

#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: 2.25

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

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