ID: ALA1717545

Max Phase: Preclinical

Molecular Formula: C22H23NO3

Molecular Weight: 349.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2oc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(C)c2c1

Standard InChI:  InChI=1S/C22H23NO3/c1-15-8-9-19-18(14-15)16(2)20(26-19)21(24)23-12-10-22(25,11-13-23)17-6-4-3-5-7-17/h3-9,14,25H,10-13H2,1-2H3

Standard InChI Key:  KKVWEICCIBPNQS-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: 349.43

Molecular Weight (Monoisotopic): 349.1678

AlogP: 4.17

#Rotatable Bonds: 2

Polar Surface Area: 53.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 14.00

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays