SID24805024

ID: ALA1393914

Chembl Id: CHEMBL1393914

PubChem CID: 54677435

Max Phase: Preclinical

Molecular Formula: C20H22N4O3

Molecular Weight: 366.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21

Standard InChI:  InChI=1S/C20H22N4O3/c1-2-3-4-7-12-24-15-9-6-5-8-14(15)18(25)17(20(24)27)19(26)23-16-13-21-10-11-22-16/h5-6,8-11,13,25H,2-4,7,12H2,1H3,(H,22,23,26)

Standard InChI Key:  IYRLNGUTGFBCPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393914

   1-hexyl-2-hydroxy-4-oxo-N-pyrazin-2-ylquinoline-3-carboxamide

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: 366.42

Molecular Weight (Monoisotopic): 366.1692

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 97.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.69

CX Basic pKa: 0.06

CX LogP: 2.10

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays