ID: ALA4788278

Max Phase: Preclinical

Molecular Formula: C22H28N2O2

Molecular Weight: 352.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cccc(-c2ccc(C(C)N3CCN(C)CC3)cc2)c1

Standard InChI:  InChI=1S/C22H28N2O2/c1-4-26-22(25)21-7-5-6-20(16-21)19-10-8-18(9-11-19)17(2)24-14-12-23(3)13-15-24/h5-11,16-17H,4,12-15H2,1-3H3

Standard InChI Key:  HSNFCEGJSTTYOA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 352.48

Molecular Weight (Monoisotopic): 352.2151

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 4.19

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.96

References

1. Mayer N,Schweiger M,Fuchs E,Migglautsch AK,Doler C,Grabner GF,Romauch M,Melcher MC,Zechner R,Zimmermann R,Breinbauer R.  (2020)  Structure-activity relationship studies for the development of inhibitors of murine adipose triglyceride lipase (ATGL).,  28  (16): [PMID:32690265] [10.1016/j.bmc.2020.115610]

Source

Source(1):

• Scientific Literature