10-[(1H-1,2,3-Benzotriazol-1-yl)amino]decanoic Acid

ID: ALA4590991

Chembl Id: CHEMBL4590991

PubChem CID: 155568237

Max Phase: Preclinical

Molecular Formula: C16H24N4O2

Molecular Weight: 304.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCCCCNn1nnc2ccccc21

Standard InChI:  InChI=1S/C16H24N4O2/c21-16(22)12-6-4-2-1-3-5-9-13-17-20-15-11-8-7-10-14(15)18-19-20/h7-8,10-11,17H,1-6,9,12-13H2,(H,21,22)

Standard InChI Key:  ZJHPZJHYOWTCSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4590991

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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: 304.39

Molecular Weight (Monoisotopic): 304.1899

AlogP: 3.18

#Rotatable Bonds: 11

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: 3.23

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.60

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