ID: ALA2381582

Max Phase: Preclinical

Molecular Formula: C26H29N3O6S

Molecular Weight: 511.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc(OC)ccc2OC)nc2sccn12

Standard InChI:  InChI=1S/C26H29N3O6S/c1-7-34-24(30)19-14(3)27-15(4)20(25(31)35-8-2)21(19)23-22(28-26-29(23)11-12-36-26)17-13-16(32-5)9-10-18(17)33-6/h9-13,21,27H,7-8H2,1-6H3

Standard InChI Key:  OMPPRMBNNMMBOH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 511.60

Molecular Weight (Monoisotopic): 511.1777

AlogP: 4.44

#Rotatable Bonds: 8

Polar Surface Area: 100.39

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.14

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.98

References

1. Locatelli A, Cosconati S, Micucci M, Leoni A, Marinelli L, Bedini A, Ioan P, Spampinato SM, Novellino E, Chiarini A, Budriesi R..  (2013)  Ligand based approach to L-type calcium channel by imidazo[2,1-b]thiazole-1,4-dihydropyridines: from heart activity to brain affinity.,  56  (10): [PMID:23586669] [10.1021/jm301839q]

2. Leoni A, Frosini M, Locatelli A, Micucci M, Carotenuto C, Durante M, Cosconati S, Budriesi R..  (2019)  4-Imidazo[2,1-b]thiazole-1,4-DHPs and neuroprotection: preliminary study in hits searching.,  169  [PMID:30861492] [10.1016/j.ejmech.2019.02.075]

Source

Source(1):

• Scientific Literature