Lurasidone

ID: ALA5219924

Chembl Id: CHEMBL5219924

PubChem CID: 44210114

Max Phase: Preclinical

Molecular Formula: C28H36N4O2S

Molecular Weight: 492.69

Names and Identifiers

Canonical SMILES:  O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1

Standard InChI:  InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2

Standard InChI Key:  PQXKDMSYBGKCJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219924

   ent-Lurasidone Hydrochloride

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.69

Molecular Weight (Monoisotopic): 492.2559

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 56.75

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.50

CX LogP: 4.56

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -0.78

References

1. Kucwaj-Brysz K, Baltrukevich H, Czarnota K, Handzlik J..  (2021)  Chemical update on the potential for serotonin 5-HT₆ and 5-HT₇ receptor agents in the treatment of Alzheimer's disease.,  49  [PMID:34311086] [10.1016/j.bmcl.2021.128275]

Source

Source(1):

• Scientific Literature