ID: ALA1527023

Max Phase: Preclinical

Molecular Formula: C15H16N2O3

Molecular Weight: 272.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2

Standard InChI:  InChI=1S/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)

Standard InChI Key:  QLBLLPHHKLJIQF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 272.30

Molecular Weight (Monoisotopic): 272.1161

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.46

CX Basic pKa: 4.44

CX LogP: 0.47

CX LogD: -2.08

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -0.42

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays