ID: ALA2402141

Max Phase: Preclinical

Molecular Formula: C33H34ClN5O5

Molecular Weight: 616.12

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)CC(C)(C)C3)cc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C33H34ClN5O5/c1-6-13-38-23-8-7-21(34)14-20(23)15-22(31(38)42)26-27-24(16-33(4,5)17-25(27)40)39(29(35)28(26)32(43)44-18(2)3)37-30(41)19-9-11-36-12-10-19/h6-12,14-15,18,26H,1,13,16-17,35H2,2-5H3,(H,37,41)

Standard InChI Key:  LPBILSMOKANMMT-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: 616.12

Molecular Weight (Monoisotopic): 615.2248

AlogP: 4.75

#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: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -1.05

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