US9062045, 5

ID: ALA3703942

Chembl Id: CHEMBL3703942

PubChem CID: 89445572

Max Phase: Preclinical

Molecular Formula: C23H22N8S

Molecular Weight: 442.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCNC6)cc5c4)n3c2)cn1

Standard InChI:  InChI=1S/C23H22N8S/c1-30-13-17(10-26-30)15-2-5-22-28-29-23(31(22)14-15)32-20-3-4-21-16(9-20)8-19(12-25-21)27-18-6-7-24-11-18/h2-5,8-10,12-14,18,24,27H,6-7,11H2,1H3/t18-/m0/s1

Standard InChI Key:  ZWTRPWOAUBBLGF-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA3703942

   6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]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: 442.55

Molecular Weight (Monoisotopic): 442.1688

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 84.96

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.42

CX LogP: 1.96

CX LogD: -0.86

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -2.16

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