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

ID: ALA2402130

PubChem CID: 71739842

Max Phase: Preclinical

Molecular Formula: C30H29N5O6

Molecular Weight: 555.59

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)CCC3)cc2cc(OC)ccc21

Standard InChI:  InChI=1S/C30H29N5O6/c1-4-14-34-21-9-8-19(40-2)15-18(21)16-20(29(34)38)24-25-22(6-5-7-23(25)36)35(27(31)26(24)30(39)41-3)33-28(37)17-10-12-32-13-11-17/h4,8-13,15-16,24H,1,5-7,14,31H2,2-3H3,(H,33,37)

Standard InChI Key:  QGKRBTAAGBUEDC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2402130

   Methyl 4-(1-allyl-6-methoxy-2-oxo-3-quinolyl)-2-amino-5-oxo-1-(pyridine-4-carbonylamino)-4,6,7,8-tetrahydroquinoline-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: 555.59

Molecular Weight (Monoisotopic): 555.2118

AlogP: 2.69

#Rotatable Bonds: 7

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: 1.32

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

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