DDD01258286

ID: ALA3486922

Chembl Id: CHEMBL3486922

Cas Number: 18108-86-6

PubChem CID: 51342254

Max Phase: Preclinical

Molecular Formula: C12H13NO2

Molecular Weight: 203.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(ccn2CCC(=O)O)c1

Standard InChI:  InChI=1S/C12H13NO2/c1-9-2-3-11-10(8-9)4-6-13(11)7-5-12(14)15/h2-4,6,8H,5,7H2,1H3,(H,14,15)

Standard InChI Key:  LUGRUQKMQDKPLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3486922

   3-(5-methyl-1H-indol-1-yl)propanoic acid

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: 203.24

Molecular Weight (Monoisotopic): 203.0946

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.87

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.23

References

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

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

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

4. 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(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data