ID: ALA2402134

Max Phase: Preclinical

Molecular Formula: C33H35N5O6

Molecular Weight: 597.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21

Standard InChI:  InChI=1S/C33H35N5O6/c1-6-14-37-23-9-8-21(43-5)15-20(23)16-22(31(37)41)26-27-24(17-33(3,4)18-25(27)39)38(29(34)28(26)32(42)44-7-2)36-30(40)19-10-12-35-13-11-19/h6,8-13,15-16,26H,1,7,14,17-18,34H2,2-5H3,(H,36,40)

Standard InChI Key:  YQSKWVJFMBTSQP-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: 597.67

Molecular Weight (Monoisotopic): 597.2587

AlogP: 3.71

#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: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -0.90

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