Methyl 1-allyl-2'-amino-1'-(isonicotinamido)-6,7',7'-trimethyl-2,5'-dioxo-1,1',2,4',5',6',7',8'-octahydro-3,4'-biquinoline-3'-carboxylate

ID: ALA2402127

PubChem CID: 71739714

Max Phase: Preclinical

Molecular Formula: C32H33N5O5

Molecular Weight: 567.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H33N5O5/c1-6-13-36-22-8-7-18(2)14-20(22)15-21(30(36)40)25-26-23(16-32(3,4)17-24(26)38)37(28(33)27(25)31(41)42-5)35-29(39)19-9-11-34-12-10-19/h6-12,14-15,25H,1,13,16-17,33H2,2-5H3,(H,35,39)

Standard InChI Key:  KKVNHMAOPLVKLF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2402127

   methyl 4-(1-allyl-6-methyl-2-oxo-3-quinolyl)-2-amino-7,7-dimethyl-5-oxo-1-(pyridine-4-carbonylamino)-6,8-dihydro-4H-quinoline-3-carboxylate

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

Calculated Properties

Molecular Weight: 567.65

Molecular Weight (Monoisotopic): 567.2482

AlogP: 3.62

#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: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: -0.91

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