ID: ALA2381472

Max Phase: Preclinical

Molecular Formula: C20H17Cl2N3O4S2

Molecular Weight: 498.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(Cl)csc2Cl)nc2sccn12

Standard InChI:  InChI=1S/C20H17Cl2N3O4S2/c1-8-11(18(26)28-3)14(12(9(2)23-8)19(27)29-4)16-15(13-10(21)7-31-17(13)22)24-20-25(16)5-6-30-20/h5-7,14,23H,1-4H3

Standard InChI Key:  XZLHSSLKQXOTJB-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: 498.41

Molecular Weight (Monoisotopic): 497.0038

AlogP: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.08

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.13

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