Decanoic acid ((1R,2R)-2-benzo[1,3]dioxol-5-yl-2-hydroxy-1-morpholin-4-ylmethyl-ethyl)-amide

ID: ALA37501

Chembl Id: CHEMBL37501

PubChem CID: 44283742

Max Phase: Preclinical

Molecular Formula: C24H38N2O5

Molecular Weight: 434.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C24H38N2O5/c1-2-3-4-5-6-7-8-9-23(27)25-20(17-26-12-14-29-15-13-26)24(28)19-10-11-21-22(16-19)31-18-30-21/h10-11,16,20,24,28H,2-9,12-15,17-18H2,1H3,(H,25,27)/t20-,24-/m1/s1

Standard InChI Key:  ADROEDPBNGJCJR-HYBUGGRVSA-N

Alternative Forms

1. Parent:

   

   ALA37501

   N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-morpholin-4-ylpropan-2-yl]decanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.58

Molecular Weight (Monoisotopic): 434.2781

AlogP: 3.41

#Rotatable Bonds: 13

Polar Surface Area: 80.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 5.87

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.21

References

1. Slavish JP, Friel DK, Oland LA, Polt R..  (2004)  New PDMP analogues inhibit process outgrowth in an insect cell line.,  14  (6): [PMID:15006387] [10.1016/j.bmcl.2004.01.013]

Source

Source(1):

• Scientific Literature