3-(2-fluoropyridin-4-yl)-5H-pyrrolo[3,2-b:4,5-c]dipyridine

ID: ALA5090407

Chembl Id: CHEMBL5090407

PubChem CID: 166635031

Max Phase: Preclinical

Molecular Formula: C15H9FN4

Molecular Weight: 264.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cc(-c2cnc3c(c2)[nH]c2ccncc23)ccn1

Standard InChI:  InChI=1S/C15H9FN4/c16-14-6-9(1-4-18-14)10-5-13-15(19-7-10)11-8-17-3-2-12(11)20-13/h1-8,20H

Standard InChI Key:  ADDFSWMMBBXMHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5090407

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.26

Molecular Weight (Monoisotopic): 264.0811

AlogP: 3.31

#Rotatable Bonds: 1

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.12

CX Basic pKa: 7.84

CX LogP: 1.77

CX LogD: 1.52

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -0.78

References

1. Kroth H, Oden F, Serra AM, Molette J, Mueller A, Berndt M, Capotosti F, Gabellieri E, Schmitt-Willich H, Hickman D, Pfeifer A, Dinkelborg L, Stephens A..  (2021)  Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core.,  52  [PMID:34839158] [10.1016/j.bmc.2021.116528]

Source

Source(1):

• Scientific Literature