(2S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate

ID: ALA4476210

Chembl Id: CHEMBL4476210

PubChem CID: 45040160

Max Phase: Preclinical

Molecular Formula: C29H53NO5

Molecular Weight: 495.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

Standard InChI:  InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24?,25-,26-,27-/m0/s1

Standard InChI Key:  AHLBNYSZXLDEJQ-CZEMMQRTSA-N

Alternative Forms

1. Parent:

   

   ALA4476210

   1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate

Molecule Features

Natural Product: Yes

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: 495.75

Molecular Weight (Monoisotopic): 495.3924

AlogP: 6.88

#Rotatable Bonds: 23

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.74

CX Basic pKa: ┄

CX LogP: 8.11

CX LogD: 8.11

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.09

Np Likeness Score: 1.18

References

1. Janssen FJ, van der Stelt M..  (2016)  Inhibitors of diacylglycerol lipases in neurodegenerative and metabolic disorders.,  26  (16): [PMID:27394666] [10.1016/j.bmcl.2016.06.076]

Source

Source(1):

• Scientific Literature