1-(spiro[cyclopentane-1,3'-indoline]-1'-yl)ethanone

ID: ALA3274622

Chembl Id: CHEMBL3274622

Cas Number: 42540-56-7

PubChem CID: 3039209

Max Phase: Preclinical

Molecular Formula: C14H17NO

Molecular Weight: 215.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CC2(CCCC2)c2ccccc21

Standard InChI:  InChI=1S/C14H17NO/c1-11(16)15-10-14(8-4-5-9-14)12-6-2-3-7-13(12)15/h2-3,6-7H,4-5,8-10H2,1H3

Standard InChI Key:  WWXGSKCMGUTIOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3274622

   Spiro(cyclopentane-1,3'-indoline), 1'-acetyl-

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: 215.30

Molecular Weight (Monoisotopic): 215.1310

AlogP: 2.86

#Rotatable Bonds: 0

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -0.06

References

1. Hershenson FM, Prodan KA, Kochman RL, Bloss JL, Mackerer CR..  (1977)  Synthesis of beta-spiro[pyrrolidinoindolines], their binding to the glycine receptor, and in vivo biological acitivity.,  20  (11): [PMID:199727] [10.1021/jm00221a016]

2. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

3. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

4. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

5. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(3):

• Scientific Literature
• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data