7-(2-fluoropyridin-3-yl)-5H-pyrido[4,3-b]indole

ID: ALA5082735

Chembl Id: CHEMBL5082735

PubChem CID: 166629145

Max Phase: Preclinical

Molecular Formula: C16H10FN3

Molecular Weight: 263.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ncccc1-c1ccc2c(c1)[nH]c1ccncc12

Standard InChI:  InChI=1S/C16H10FN3/c17-16-11(2-1-6-19-16)10-3-4-12-13-9-18-7-5-14(13)20-15(12)8-10/h1-9,20H

Standard InChI Key:  FJGSYTWVTYRURB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5082735

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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: 263.27

Molecular Weight (Monoisotopic): 263.0859

AlogP: 3.92

#Rotatable Bonds: 1

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.96

CX Basic pKa: 8.13

CX LogP: 2.84

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.53

Np Likeness Score: -0.52

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