US9062045, 15

ID: ALA3703952

Chembl Id: CHEMBL3703952

PubChem CID: 71537208

Max Phase: Preclinical

Molecular Formula: C25H26N8S

Molecular Weight: 470.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(Nc2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)CC1

Standard InChI:  InChI=1S/C25H26N8S/c1-31-9-7-20(8-10-31)28-21-11-18-12-22(4-5-23(18)26-14-21)34-25-30-29-24-6-3-17(16-33(24)25)19-13-27-32(2)15-19/h3-6,11-16,20,28H,7-10H2,1-2H3

Standard InChI Key:  ZBAAKUHERHHMAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703952

   N-(1-methylpiperidin-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-amine

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: 470.61

Molecular Weight (Monoisotopic): 470.2001

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 76.17

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.74

CX LogP: 2.40

CX LogD: 1.05

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -2.22

References

1.  (2015)  Triazolopyridine compounds, 

2. Manevski N, King L, Pitt WR, Lecomte F, Toselli F..  (2019)  Metabolism by Aldehyde Oxidase: Drug Design and Complementary Approaches to Challenges in Drug Discovery.,  62  (24): [PMID:31385704] [10.1021/acs.jmedchem.9b00875]

Source

Source(2):

• Scientific Literature
• BindingDB Database