US9062045, 2

ID: ALA3703939

Chembl Id: CHEMBL3703939

PubChem CID: 71538898

Max Phase: Preclinical

Molecular Formula: C23H22N8S

Molecular Weight: 442.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C23H22N8S/c1-29-12-17(10-26-29)15-2-5-22-27-28-23(31(22)13-15)32-20-3-4-21-16(9-20)8-19(11-25-21)30-7-6-18(24)14-30/h2-5,8-13,18H,6-7,14,24H2,1H3

Standard InChI Key:  OBLFFFKSZZMQJH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703939

   1-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-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: 442.55

Molecular Weight (Monoisotopic): 442.1688

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 90.16

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.83

CX LogP: 2.16

CX LogD: -0.17

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -2.21

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