SID49716510

ID: ALA1587829

Chembl Id: CHEMBL1587829

PubChem CID: 22422906

Max Phase: Preclinical

Molecular Formula: C26H36N6OS

Molecular Weight: 480.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1

Standard InChI:  InChI=1S/C26H36N6OS/c1-19-9-11-22(12-10-19)17-23-20(2)28-25-29-26(30-32(25)21(23)3)34-18-24(33)27-13-8-16-31-14-6-4-5-7-15-31/h9-12H,4-8,13-18H2,1-3H3,(H,27,33)

Standard InChI Key:  VRWLPPKQGLXEIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1587829

   N-[3-(Azepan-1-YL)propyl]-2-({5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)acetamide

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: 480.68

Molecular Weight (Monoisotopic): 480.2671

AlogP: 4.11

#Rotatable Bonds: 9

Polar Surface Area: 75.42

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 4.41

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -2.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays