3-(3-(5-(1H-Pyrrolo[2,3-b]pyridin-2-yl)-1H-1,2,3-triazol-1-yl)propyl)-1H-pyrrolo[2,3-b]pyridine

ID: ALA3763161

Chembl Id: CHEMBL3763161

PubChem CID: 136380883

Max Phase: Preclinical

Molecular Formula: C19H17N7

Molecular Weight: 343.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1

Standard InChI:  InChI=1S/C19H17N7/c1-4-13-10-16(24-18(13)20-7-1)17-12-23-25-26(17)9-3-5-14-11-22-19-15(14)6-2-8-21-19/h1-2,4,6-8,10-12H,3,5,9H2,(H,20,24)(H,21,22)

Standard InChI Key:  XZHYCSATQUPVQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763161

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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: 343.39

Molecular Weight (Monoisotopic): 343.1545

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: 3.68

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.16

References

1. Baltus CB, Jorda R, Marot C, Berka K, Bazgier V, Kryštof V, Prié G, Viaud-Massuard MC..  (2016)  Synthesis, biological evaluation and molecular modeling of a novel series of 7-azaindole based tri-heterocyclic compounds as potent CDK2/Cyclin E inhibitors.,  108  [PMID:26741853] [10.1016/j.ejmech.2015.12.023]

Source

Source(1):

• Scientific Literature