Rac-(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole

ID: ALA3318902

Chembl Id: CHEMBL3318902

PubChem CID: 118709210

Max Phase: Preclinical

Molecular Formula: C9H15NO

Molecular Weight: 153.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC=C2CCN[C@H]2C1

Standard InChI:  InChI=1S/C9H15NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2,8-10H,3-6H2,1H3/t8-,9-/m0/s1

Standard InChI Key:  PSNWFVNLPKHQQL-IUCAKERBSA-N

Alternative Forms

1. Parent:

   

   ALA3318902

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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: 153.22

Molecular Weight (Monoisotopic): 153.1154

AlogP: 1.08

#Rotatable Bonds: 1

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.40

CX LogP: 0.35

CX LogD: -2.45

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 1.75

References

1. Jepsen TH, Jensen AA, Lund MH, Glibstrup E, Kristensen JL..  (2014)  Synthesis and Pharmacological Evaluation of DHβE Analogues as Neuronal Nicotinic Acetylcholine Receptor Antagonists.,  5  (7): [PMID:25050162] [10.1021/ml500094c]

Source

Source(1):

• Scientific Literature