SID4244180

ID: ALA1480712

Chembl Id: CHEMBL1480712

PubChem CID: 3238808

Max Phase: Preclinical

Molecular Formula: C22H20N2O3

Molecular Weight: 360.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCc1c(C(=O)N3CCCc4ccccc43)noc1-2

Standard InChI:  InChI=1S/C22H20N2O3/c1-26-16-9-11-17-15(13-16)8-10-18-20(23-27-21(17)18)22(25)24-12-4-6-14-5-2-3-7-19(14)24/h2-3,5,7,9,11,13H,4,6,8,10,12H2,1H3

Standard InChI Key:  FTHJGBUEJVSENS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1480712

   3,4-dihydro-2H-quinolin-1-yl-(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methanone

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: 360.41

Molecular Weight (Monoisotopic): 360.1474

AlogP: 4.04

#Rotatable Bonds: 2

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays