US9062045, 53

ID: ALA3703988

Chembl Id: CHEMBL3703988

PubChem CID: 86696263

Max Phase: Preclinical

Molecular Formula: C21H19N7OS

Molecular Weight: 417.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NCCO)cc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C21H19N7OS/c1-27-12-16(10-24-27)14-2-5-20-25-26-21(28(20)13-14)30-18-3-4-19-15(9-18)8-17(11-23-19)22-6-7-29/h2-5,8-13,22,29H,6-7H2,1H3

Standard InChI Key:  AFMYBPPIQTYSEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703988

   2-(6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-ylthio)quinolin-3-ylamino)ethanol

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: 417.50

Molecular Weight (Monoisotopic): 417.1372

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 93.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.33

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -2.28

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