(4aS,9aR)-2-Cyclopropylmethyl-4a-ethyl-1,2,3,4,4a,9a-hexahydro-benzo[4,5]furo[2,3-c]pyridin-6-ol hydrochloride

ID: ALA555891

Chembl Id: CHEMBL555891

PubChem CID: 44311043

Max Phase: Preclinical

Molecular Formula: C17H24ClNO2

Molecular Weight: 273.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12.Cl

Standard InChI:  InChI=1S/C17H23NO2.ClH/c1-2-17-7-8-18(10-12-3-4-12)11-16(17)20-15-6-5-13(19)9-14(15)17;/h5-6,9,12,16,19H,2-4,7-8,10-11H2,1H3;1H/t16-,17-;/m0./s1

Standard InChI Key:  KFFNNODYSUFAGI-QJHJCNPRSA-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

Calculated Properties

Molecular Weight: 273.38

Molecular Weight (Monoisotopic): 273.1729

AlogP: 2.92

#Rotatable Bonds: 3

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.99

CX Basic pKa: 9.08

CX LogP: 2.72

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: 0.89

References

1. Hutchison AJ, de Jesus R, Williams M, Simke JP, Neale RF, Jackson RH, Ambrose F, Barbaz BJ, Sills MA..  (1989)  Benzofuro[2,3-c]pyridin-6-ols: synthesis, affinity for opioid-receptor subtypes, and antinociceptive activity.,  32  (9): [PMID:2549247] [10.1021/jm00129a031]

Source

Source(1):

• Scientific Literature