ID: ALA2402121

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(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21

Standard InChI:  InChI=1S/C31H31N5O5/c1-5-14-35-21-9-7-6-8-19(21)15-20(29(35)39)24-25-22(16-31(2,3)17-23(25)37)36(27(32)26(24)30(40)41-4)34-28(38)18-10-12-33-13-11-18/h5-13,15,24H,1,14,16-17,32H2,2-4H3,(H,34,38)

Standard InChI Key:  KHWMFBQIEQMQIK-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: 3.31

#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: 2.07

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: -0.85

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