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

ID: ALA4470017

Chembl Id: CHEMBL4470017

PubChem CID: 155534105

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](NC=O)C(C)CC

Standard InChI:  InChI=1S/C29H53NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t23?,24?,25-,26-,27-/m0/s1

Standard InChI Key:  CBHKWVNFZKJLIS-IOTGUOLXSA-N

Alternative Forms

1. Parent:

   

   ALA4470017

   ---

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: 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: 12.70

CX Basic pKa: ┄

CX LogP: 8.18

CX LogD: 8.18

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.09

Np Likeness Score: 1.10

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