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

ID: ALA4564920

Chembl Id: CHEMBL4564920

PubChem CID: 155559982

Max Phase: Preclinical

Molecular Formula: C12H18N4

Molecular Weight: 218.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCNn1nnc2ccccc21

Standard InChI:  InChI=1S/C12H18N4/c1-2-3-4-7-10-13-16-12-9-6-5-8-11(12)14-15-16/h5-6,8-9,13H,2-4,7,10H2,1H3

Standard InChI Key:  KEORVLGDGGSNJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564920

   ---

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: 218.30

Molecular Weight (Monoisotopic): 218.1531

AlogP: 2.56

#Rotatable Bonds: 6

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: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -1.03

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