4-[1-(2,3,3a,4,5,6-Hexahydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentyl-ethyl]phenol

ID: ALA3763940

Chembl Id: CHEMBL3763940

PubChem CID: 127037853

Max Phase: Preclinical

Molecular Formula: C20H28N2O

Molecular Weight: 312.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(C(CC2CCCC2)C2CC3CCCN=C3N2)cc1

Standard InChI:  InChI=1S/C20H28N2O/c23-17-9-7-15(8-10-17)18(12-14-4-1-2-5-14)19-13-16-6-3-11-21-20(16)22-19/h7-10,14,16,18-19,23H,1-6,11-13H2,(H,21,22)

Standard InChI Key:  HJPQDOPJCBTHHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763940

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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: 312.46

Molecular Weight (Monoisotopic): 312.2202

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 44.62

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 8.99

CX LogP: 3.77

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: 0.50

References

1. Paczal A, Bálint B, Wéber C, Szabó ZB, Ondi L, Theret I, De Ceuninck F, Bernard C, Ktorza A, Perron-Sierra F, Kotschy A..  (2016)  Structure-Activity Relationship of Azaindole-Based Glucokinase Activators.,  59  (2): [PMID:26685731] [10.1021/acs.jmedchem.5b01594]

Source

Source(1):

• Scientific Literature