SID24816245

ID: ALA1310488

Chembl Id: CHEMBL1310488

Cas Number: 620932-09-4

PubChem CID: 2145491

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c1N(CCOc1ccccc1)C(=O)C2=O

Standard InChI:  InChI=1S/C17H15NO3/c1-12-6-5-9-14-15(12)18(17(20)16(14)19)10-11-21-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3

Standard InChI Key:  APZMVIUFGITNIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1310488

   7-Methyl-1-(2-phenoxyethyl)indole-2,3-dione

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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

2. Gentry PR, Bridges TM, Lamsal A, Vinson PN, Smith E, Chase P, Hodder PS, Engers JL, Niswender CM, Daniels JS, Conn PJ, Wood MR, Lindsley CW..  (2013)  Discovery of ML326: The first sub-micromolar, selective M5 PAM.,  23  (10): [PMID:23562060] [10.1016/j.bmcl.2013.03.032]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays