ID: ALA2381471

Max Phase: Preclinical

Molecular Formula: C21H21N3O4S2

Molecular Weight: 443.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccsc2)nc2sc(C)cn12

Standard InChI:  InChI=1S/C21H21N3O4S2/c1-10-8-24-18(17(23-21(24)30-10)13-6-7-29-9-13)16-14(19(25)27-4)11(2)22-12(3)15(16)20(26)28-5/h6-9,16,22H,1-5H3

Standard InChI Key:  SQWVHIJGUQBQRL-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: 443.55

Molecular Weight (Monoisotopic): 443.0973

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.58

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.40

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