6-(6-fluoro-1H-indol-3-yl)-1-(piperazin-1-ylmethyl)-1H-benzo[d][1,2,3]triazole

ID: ALA4875970

PubChem CID: 164625965

Max Phase: Preclinical

Molecular Formula: C20H21FN6

Molecular Weight: 364.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(-c3ccc4nnn(CCN5CCNCC5)c4c3)c[nH]c2c1

Standard InChI:  InChI=1S/C20H21FN6/c21-15-2-3-16-17(13-23-19(16)12-15)14-1-4-18-20(11-14)27(25-24-18)10-9-26-7-5-22-6-8-26/h1-4,11-13,22-23H,5-10H2

Standard InChI Key:  NWBMXBXPSXUWBK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875970

   ---

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: 364.43

Molecular Weight (Monoisotopic): 364.1812

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 61.77

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.24

CX LogP: 2.80

CX LogD: 0.96

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.54

References

1. Kozlova A, Thabault L, Liberelle M, Klaessens S, Prévost JRC, Mathieu C, Pilotte L, Stroobant V, Van den Eynde B, Frédérick R..  (2021)  Rational Design of Original Fused-Cycle Selective Inhibitors of Tryptophan 2,3-Dioxygenase.,  64  (15.0): [PMID:34338527] [10.1021/acs.jmedchem.1c00323]

Source

Source(1):

• Scientific Literature