12-[(1H-1,2,3-Benzotriazol-1-yl)amino]dodecanoic Acid

ID: ALA4435658

Chembl Id: CHEMBL4435658

PubChem CID: 155511202

Max Phase: Preclinical

Molecular Formula: C18H28N4O2

Molecular Weight: 332.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCCCCCCNn1nnc2ccccc21

Standard InChI:  InChI=1S/C18H28N4O2/c23-18(24)14-8-6-4-2-1-3-5-7-11-15-19-22-17-13-10-9-12-16(17)20-21-22/h9-10,12-13,19H,1-8,11,14-15H2,(H,23,24)

Standard InChI Key:  BJNYIAIVHVKNLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435658

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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: 332.45

Molecular Weight (Monoisotopic): 332.2212

AlogP: 3.96

#Rotatable Bonds: 13

Polar Surface Area: 80.04

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.95

CX Basic pKa: 0.54

CX LogP: 4.12

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -0.55

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