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

ID: ALA4553276

Chembl Id: CHEMBL4553276

PubChem CID: 155555726

Max Phase: Preclinical

Molecular Formula: C17H12N6O2S

Molecular Weight: 364.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2[nH]c(=O)cc(C(=O)Nc3nnc(-c4ccncc4)s3)c2c1

Standard InChI:  InChI=1S/C17H12N6O2S/c18-10-1-2-13-11(7-10)12(8-14(24)20-13)15(25)21-17-23-22-16(26-17)9-3-5-19-6-4-9/h1-8H,18H2,(H,20,24)(H,21,23,25)

Standard InChI Key:  NOGDEGZOXNCKCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553276

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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: 364.39

Molecular Weight (Monoisotopic): 364.0742

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: 3.47

CX LogP: 0.96

CX LogD: 0.41

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.69

References

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

Source

Source(1):

• Patent Bioactivity Data