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

ID: ALA4554028

Chembl Id: CHEMBL4554028

PubChem CID: 155555395

Max Phase: Preclinical

Molecular Formula: C18H30N4

Molecular Weight: 302.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNn1nnc2ccccc21

Standard InChI:  InChI=1S/C18H30N4/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-18-15-12-11-14-17(18)20-21-22/h11-12,14-15,19H,2-10,13,16H2,1H3

Standard InChI Key:  ZWNNGEGCWHDMRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554028

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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: 302.47

Molecular Weight (Monoisotopic): 302.2470

AlogP: 4.90

#Rotatable Bonds: 12

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: 5.44

CX LogD: 5.44

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.75

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