(-)-5-iodo-1,8-dimethyl-8a-phenyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-3a-ol

ID: ALA4757992

Chembl Id: CHEMBL4757992

PubChem CID: 162656436

Max Phase: Preclinical

Molecular Formula: C18H19IN2O

Molecular Weight: 406.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC[C@]2(O)c3cc(I)ccc3N(C)[C@]12c1ccccc1

Standard InChI:  InChI=1S/C18H19IN2O/c1-20-11-10-17(22)15-12-14(19)8-9-16(15)21(2)18(17,20)13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3/t17-,18-/m0/s1

Standard InChI Key:  YWFQBZBSCRPXLA-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA4757992

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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: 406.27

Molecular Weight (Monoisotopic): 406.0542

AlogP: 3.12

#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: 12.76

CX Basic pKa: 5.04

CX LogP: 4.25

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 0.21

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