N-(1H-indazol-5-ylmethyl)-5Z,8Z,11Z,14Z-eicosatetraenamide

ID: ALA4778235

Chembl Id: CHEMBL4778235

PubChem CID: 130453312

Max Phase: Preclinical

Molecular Formula: C28H39N3O

Molecular Weight: 433.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc2[nH]ncc2c1

Standard InChI:  InChI=1S/C28H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-25-20-21-27-26(22-25)24-30-31-27/h6-7,9-10,12-13,15-16,20-22,24H,2-5,8,11,14,17-19,23H2,1H3,(H,29,32)(H,30,31)/b7-6-,10-9-,13-12-,16-15-

Standard InChI Key:  LKZQWKFZALMAFI-DOFZRALJSA-N

Alternative Forms

1. Parent:

   

   ALA4778235

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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: 433.64

Molecular Weight (Monoisotopic): 433.3093

AlogP: 7.32

#Rotatable Bonds: 16

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.11

CX Basic pKa: 1.66

CX LogP: 7.05

CX LogD: 7.05

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.26

References

1. Å Nilsson JL,Mallet C,Shionoya K,Blomgren A,Sundin AP,Grundemar L,Boudieu L,Blomqvist A,Eschalier A,Nilsson UJ,Zygmunt PM.  (2021)  Paracetamol analogues conjugated by FAAH induce TRPV1-mediated antinociception without causing acute liver toxicity.,  213  [PMID:33257173] [10.1016/j.ejmech.2020.113042]

Source

Source(1):

• Scientific Literature