ID: ALA2048972

Max Phase: Preclinical

Molecular Formula: C23H31NO5

Molecular Weight: 311.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCc1ccccc1)CCOCCCc1ccccc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C21H29NO.C2H2O4/c1-22(16-8-14-20-10-4-2-5-11-20)17-19-23-18-9-15-21-12-6-3-7-13-21;3-1(4)2(5)6/h2-7,10-13H,8-9,14-19H2,1H3;(H,3,4)(H,5,6)

Standard InChI Key:  LYZMXGZMNZLKPV-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: 311.47

Molecular Weight (Monoisotopic): 311.2249

AlogP: 4.20

#Rotatable Bonds: 11

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: 9.23

CX LogP: 5.06

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.68

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