(3aS,8aS)-8a-(4-methoxyphenyl)-1,8-dimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-3a-ol

ID: ALA4783212

Chembl Id: CHEMBL4783212

PubChem CID: 162664721

Max Phase: Preclinical

Molecular Formula: C19H22N2O2

Molecular Weight: 310.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@]23N(C)CC[C@]2(O)c2ccccc2N3C)cc1

Standard InChI:  InChI=1S/C19H22N2O2/c1-20-13-12-18(22)16-6-4-5-7-17(16)21(2)19(18,20)14-8-10-15(23-3)11-9-14/h4-11,22H,12-13H2,1-3H3/t18-,19-/m0/s1

Standard InChI Key:  QRHOGPZEQJAOTD-OALUTQOASA-N

Alternative Forms

1. Parent:

   

   ALA4783212

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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: 310.40

Molecular Weight (Monoisotopic): 310.1681

AlogP: 2.52

#Rotatable Bonds: 2

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.82

CX Basic pKa: 6.64

CX LogP: 3.16

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.92

Np Likeness Score: 0.66

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]

Source

Source(1):

• Scientific Literature