6-nitro-2-oxo-N-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)-1,2-dihydroquinoline-4-carboxamide

ID: ALA4435110

Chembl Id: CHEMBL4435110

PubChem CID: 76955688

Max Phase: Preclinical

Molecular Formula: C17H10N6O4S

Molecular Weight: 394.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C17H10N6O4S/c24-14-8-12(11-7-10(23(26)27)1-2-13(11)19-14)15(25)20-17-22-21-16(28-17)9-3-5-18-6-4-9/h1-8H,(H,19,24)(H,20,22,25)

Standard InChI Key:  OYIVXUKAFPDNOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435110

   6-nitro-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-1H-quinoline-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.37

Molecular Weight (Monoisotopic): 394.0484

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 143.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: 2.98

CX LogP: 1.73

CX LogD: 1.17

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -2.01

References

1.  (2015)  Small molecule inhibitors of apobec3g and apobec3b, 

Source

Source(1):

• Patent Bioactivity Data