ID: ALA2048975

Max Phase: Preclinical

Molecular Formula: C18H27NO5

Molecular Weight: 247.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C16H25NO.C2H2O4/c1-3-8-16(9-4-1)10-7-14-18-15-13-17-11-5-2-6-12-17;3-1(4)2(5)6/h1,3-4,8-9H,2,5-7,10-15H2;(H,3,4)(H,5,6)

Standard InChI Key:  LOICLRGKKGIYDE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 247.38

Molecular Weight (Monoisotopic): 247.1936

AlogP: 3.12

#Rotatable Bonds: 7

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.13

CX LogP: 3.45

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -0.97

References

1. Stavitskaya L, Shim J, Healy JR, Matsumoto RR, MacKerell AD, Coop A..  (2012)  Deconstructing 14-phenylpropyloxymetopon: minimal requirements for binding to mu opioid receptors.,  20  (14): [PMID:22677527] [10.1016/j.bmc.2012.05.006]

Source

Source(1):

• Scientific Literature