SID7973815

ID: ALA1542752

Chembl Id: CHEMBL1542752

Cas Number: 171615-15-9

PubChem CID: 831331

Max Phase: Preclinical

Molecular Formula: C18H21NO2

Molecular Weight: 283.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3

Standard InChI:  InChI=1S/C18H21NO2/c1-11(2)14-10-16(20)21-18-13-6-4-8-19-7-3-5-12(17(13)19)9-15(14)18/h9-11H,3-8H2,1-2H3

Standard InChI Key:  WWZVTLIQPPVZEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1542752

   6-Propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

Molecule Features

Natural Product: Yes

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: 283.37

Molecular Weight (Monoisotopic): 283.1572

AlogP: 3.62

#Rotatable Bonds: 1

Polar Surface Area: 33.45

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.63

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

2. Matsuda T, Okuda A, Watanabe Y, Miura T, Ozawa H, Tosaka A, Yamazaki K, Yamaguchi Y, Kurobuchi S, Koura M, Shibuya K..  (2015)  Design and discovery of 2-oxochromene derivatives as liver X receptor β-selective agonists.,  25  (6): [PMID:25677664] [10.1016/j.bmcl.2015.01.047]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays