ID: ALA2381473

Max Phase: Preclinical

Molecular Formula: C21H19Cl2N3O4S2

Molecular Weight: 512.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(Cl)csc2Cl)nc2sc(C)cn12

Standard InChI:  InChI=1S/C21H19Cl2N3O4S2/c1-8-6-26-17(16(25-21(26)32-8)14-11(22)7-31-18(14)23)15-12(19(27)29-4)9(2)24-10(3)13(15)20(28)30-5/h6-7,15,24H,1-5H3

Standard InChI Key:  JWELSKLYGQLKSX-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: 512.44

Molecular Weight (Monoisotopic): 511.0194

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.46

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.00

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]

Source

Source(1):

• Scientific Literature