SID4241213

ID: ALA1517376

Chembl Id: CHEMBL1517376

Cas Number: 531493-59-1

PubChem CID: 697318

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21

Standard InChI:  InChI=1S/C17H15NO3/c1-10-8-13(9-11(2)21-10)16-14-6-4-5-7-15(14)18(12(3)19)17(16)20/h4-9H,1-3H3

Standard InChI Key:  PBRIMTJJMFPCKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1517376

   1-acetyl-3-(2,6-dimethyl-4H-pyran-4-ylidene)-1,3-dihydro-2H-indol-2-one

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: 3.17

#Rotatable Bonds: ┄

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: 0.99

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays