4-(2-(6-Methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-ylamino)ethyl)phenol

ID: ALA3238252

Chembl Id: CHEMBL3238252

PubChem CID: 86276157

Max Phase: Preclinical

Molecular Formula: C14H15N5O

Molecular Weight: 269.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1

Standard InChI:  InChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9,15,20H,6-7H2,1H3

Standard InChI Key:  IRYZTIMDNVDWKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3238252

   4-{2-[(6-Methyl[1,2,4]triazolo[4,3-B]pyridazin-8-Yl)amino]ethyl}phenol

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: 269.31

Molecular Weight (Monoisotopic): 269.1277

AlogP: 1.79

#Rotatable Bonds: 4

Polar Surface Area: 75.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 1.16

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.49

References

1. Liscio P, Carotti A, Asciutti S, Karlberg T, Bellocchi D, Llacuna L, Macchiarulo A, Aaronson SA, Schüler H, Pellicciari R, Camaioni E..  (2014)  Design, synthesis, crystallographic studies, and preliminary biological appraisal of new substituted triazolo[4,3-b]pyridazin-8-amine derivatives as tankyrase inhibitors.,  57  (6): [PMID:24527792] [10.1021/jm401356t]

2. Yu M, Yang Y, Sykes M, Wang S..  (2022)  Small-Molecule Inhibitors of Tankyrases as Prospective Therapeutics for Cancer.,  65  (7.0): [PMID:35306814] [10.1021/acs.jmedchem.1c02139]

Source

Source(1):

• Scientific Literature