ID: ALA2402128

Max Phase: Preclinical

Molecular Formula: C33H35N5O5

Molecular Weight: 581.67

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(C)ccc21

Standard InChI:  InChI=1S/C33H35N5O5/c1-6-14-37-23-9-8-19(3)15-21(23)16-22(31(37)41)26-27-24(17-33(4,5)18-25(27)39)38(29(34)28(26)32(42)43-7-2)36-30(40)20-10-12-35-13-11-20/h6,8-13,15-16,26H,1,7,14,17-18,34H2,2-5H3,(H,36,40)

Standard InChI Key:  MPENGEYHCDBKNT-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: 581.67

Molecular Weight (Monoisotopic): 581.2638

AlogP: 4.01

#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: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -0.98

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