2-[(13-(2-(methylamino)-2-oxoacetamido)tridec-8(Z)-en-1-yl)oxy]acetic acid

ID: ALA4473988

Chembl Id: CHEMBL4473988

PubChem CID: 126483508

Max Phase: Preclinical

Molecular Formula: C18H32N2O5

Molecular Weight: 356.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O

Standard InChI:  InChI=1S/C18H32N2O5/c1-19-17(23)18(24)20-13-11-9-7-5-3-2-4-6-8-10-12-14-25-15-16(21)22/h3,5H,2,4,6-15H2,1H3,(H,19,23)(H,20,24)(H,21,22)/b5-3-

Standard InChI Key:  GBCLVAWSOQENHD-HYXAFXHYSA-N

Alternative Forms

1. Parent:

   

   ALA4473988

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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: 356.46

Molecular Weight (Monoisotopic): 356.2311

AlogP: 2.02

#Rotatable Bonds: 15

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: -0.80

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.24

Np Likeness Score: -0.04

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