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

ID: ALA4863211

PubChem CID: 164619533

Max Phase: Preclinical

Molecular Formula: C20H22N6

Molecular Weight: 346.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc2c(-c3ccc4c(c3)nnn4CCN3CCNCC3)c[nH]c2c1

Standard InChI:  InChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2

Standard InChI Key:  SYUKRGUWSXQFQM-UHFFFAOYSA-N

Molfile:  

 
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   31.7861   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4863211

   ---

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: 346.44

Molecular Weight (Monoisotopic): 346.1906

AlogP: 2.48

#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: 9.23

CX LogP: 2.65

CX LogD: 0.83

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.37

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