(2R,6R,11R)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

ID: ALA397705

Chembl Id: CHEMBL397705

Cas Number: 39188-58-4

PubChem CID: 9669

Max Phase: Preclinical

Molecular Formula: C19H27NO

Molecular Weight: 285.43

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (-)-Pentazocine | Rel-Pentazocine | Rel-Pentazocine|CHEMBL397705|(-)-PENTAZOCINE|NSC107430|SCHEMBL135685|39188-58-4|BDBM50001033|BDBM50407300|PDSP2_001111|Pentazocine, Pentazocin, Sosegon, WIN 20228

Canonical SMILES:  CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C

Standard InChI:  InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1

Standard InChI Key:  VOKSWYLNZZRQPF-NIKGAXFTSA-N

Alternative Forms

1. Parent:

   

   ALA397705

   REL-PENTAZOCINE

Molecule Features

Natural Product: Yes

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: 285.43

Molecular Weight (Monoisotopic): 285.2093

AlogP: 3.88

#Rotatable Bonds: 2

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: 9.57

CX LogP: 3.89

CX LogD: 1.99

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: 1.75

References

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Source

Source(1):

• Scientific Literature