ID: ALA2402126

Max Phase: Preclinical

Molecular Formula: C32H33N5O5

Molecular Weight: 567.65

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)cc2cc(C)ccc21

Standard InChI:  InChI=1S/C32H33N5O5/c1-5-15-36-23-10-9-19(4)16-21(23)17-22(31(36)40)26-27-24(7-6-8-25(27)38)37(29(33)28(26)32(41)42-18(2)3)35-30(39)20-11-13-34-14-12-20/h5,9-14,16-18,26H,1,6-8,15,33H2,2-4H3,(H,35,39)

Standard InChI Key:  JOSWUCKHDVDNEP-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: 567.65

Molecular Weight (Monoisotopic): 567.2482

AlogP: 3.76

#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: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -1.03

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