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

ID: ALA4554613

Chembl Id: CHEMBL4554613

PubChem CID: 76955687

Max Phase: Preclinical

Molecular Formula: C18H13N5O3S

Molecular Weight: 379.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(=O)cc(C(=O)Nc3nnc(-c4ccncc4)s3)c2c1

Standard InChI:  InChI=1S/C18H13N5O3S/c1-26-11-2-3-14-12(8-11)13(9-15(24)20-14)16(25)21-18-23-22-17(27-18)10-4-6-19-7-5-10/h2-9H,1H3,(H,20,24)(H,21,23,25)

Standard InChI Key:  ONJKXZHDPBIRRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554613

   6-methoxy-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: 379.40

Molecular Weight (Monoisotopic): 379.0739

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 109.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.90

CX Basic pKa: 2.98

CX LogP: 1.63

CX LogD: 1.08

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.65

References

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

Source

Source(1):

• Patent Bioactivity Data