ID: ALA4453319

Max Phase: Preclinical

Molecular Formula: C22H26N2O4S

Molecular Weight: 414.53

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccccc2)CC1

Standard InChI:  InChI=1S/C22H26N2O4S/c25-22(24-11-9-19(10-12-24)18-5-2-1-3-6-18)28-21-8-4-7-20(17-21)23-13-15-29(26,27)16-14-23/h1-8,17,19H,9-16H2

Standard InChI Key:  OSVWGYVMFPVSNO-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: 414.53

Molecular Weight (Monoisotopic): 414.1613

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.68

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: -1.32

References

1. Lamani M, Malamas MS, Farah SI, Shukla VG, Almeida MF, Weerts CM, Anderson J, Wood JT, Farizatto KLG, Bahr BA, Makriyannis A..  (2019)  Piperidine and piperazine inhibitors of fatty acid amide hydrolase targeting excitotoxic pathology.,  27  (23): [PMID:31629610] [10.1016/j.bmc.2019.115096]

Source

Source(1):

• Scientific Literature