(+/-)-1,8-dimethyl-8a-phenyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-3a-ol

ID: ALA4744964

Chembl Id: CHEMBL4744964

PubChem CID: 162648517

Max Phase: Preclinical

Molecular Formula: C18H20N2O

Molecular Weight: 280.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC[C@]2(O)c3ccccc3N(C)[C@]12c1ccccc1

Standard InChI:  InChI=1S/C18H20N2O/c1-19-13-12-17(21)15-10-6-7-11-16(15)20(2)18(17,19)14-8-4-3-5-9-14/h3-11,21H,12-13H2,1-2H3/t17-,18-/m0/s1

Standard InChI Key:  BMDBRSCYSSXTIY-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA4744964

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.37

Molecular Weight (Monoisotopic): 280.1576

AlogP: 2.51

#Rotatable Bonds: 1

Polar Surface Area: 26.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: 7.07

CX LogP: 3.32

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: 0.78

References

1. Blom AEM,Su JY,Repka LM,Reisman SE,Dougherty DA.  (2020)  Synthesis and Biological Evaluation of Pyrroloindolines as Positive Allosteric Modulators of the α1β2γ2 GABA Receptor.,  11  (11): [PMID:33214830] [10.1021/acsmedchemlett.0c00340]

2. Blom AEM,Su JY,Repka LM,Reisman SE,Dougherty DA.  (2020)  Synthesis and Biological Evaluation of Pyrroloindolines as Positive Allosteric Modulators of the α1β2γ2 GABA Receptor.,  11  (11): [PMID:33214830] [10.1021/acsmedchemlett.0c00340]

Source

Source(1):

• Scientific Literature