N-Octyl-1H-1,2,3-benzotriazol-1-amine

ID: ALA4447108

Chembl Id: CHEMBL4447108

PubChem CID: 155519084

Max Phase: Preclinical

Molecular Formula: C14H22N4

Molecular Weight: 246.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCNn1nnc2ccccc21

Standard InChI:  InChI=1S/C14H22N4/c1-2-3-4-5-6-9-12-15-18-14-11-8-7-10-13(14)16-17-18/h7-8,10-11,15H,2-6,9,12H2,1H3

Standard InChI Key:  DVHHRZCSNYWWFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447108

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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: 246.36

Molecular Weight (Monoisotopic): 246.1844

AlogP: 3.34

#Rotatable Bonds: 8

Polar Surface Area: 42.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.54

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.91

References

1. Kowalski JP, McDonald MG, Pelletier RD, Hanenberg H, Wiek C, Rettie AE..  (2020)  Design and Characterization of the First Selective and Potent Mechanism-Based Inhibitor of Cytochrome P450 4Z1.,  63  (9): [PMID:32302132] [10.1021/acs.jmedchem.0c00101]

Source

Source(1):

• Scientific Literature