N1-(15-(1H-tetrazol-5-yl)pentadec-5(Z)-enyl)-N2-methyloxalamide

ID: ALA4463477

Chembl Id: CHEMBL4463477

PubChem CID: 155529894

Max Phase: Preclinical

Molecular Formula: C19H34N6O2

Molecular Weight: 378.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nnn[nH]1

Standard InChI:  InChI=1S/C19H34N6O2/c1-20-18(26)19(27)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-24-25-23-17/h6,8H,2-5,7,9-16H2,1H3,(H,20,26)(H,21,27)(H,22,23,24,25)/b8-6-

Standard InChI Key:  WPXFMWNESIFCEA-VURMDHGXSA-N

Alternative Forms

1. Parent:

   

   ALA4463477

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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: 378.52

Molecular Weight (Monoisotopic): 378.2743

AlogP: 2.45

#Rotatable Bonds: 15

Polar Surface Area: 112.66

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.08

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.25

Np Likeness Score: -0.72

References

1. Adebesin AM, Wesser T, Vijaykumar J, Konkel A, Paudyal MP, Lossie J, Zhu C, Westphal C, Puli N, Fischer R, Schunck WH, Falck JR..  (2019)  Development of Robust 17(R),18(S)-Epoxyeicosatetraenoic Acid (17,18-EEQ) Analogues as Potential Clinical Antiarrhythmic Agents.,  62  (22): [PMID:31693857] [10.1021/acs.jmedchem.9b00952]

Source

Source(1):

• Scientific Literature