ID: ALA2381467

Max Phase: Preclinical

Molecular Formula: C22H22N4O4S

Molecular Weight: 438.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccncc2)nc2sc(C)cn12

Standard InChI:  InChI=1S/C22H22N4O4S/c1-11-10-26-19(18(25-22(26)31-11)14-6-8-23-9-7-14)17-15(20(27)29-4)12(2)24-13(3)16(17)21(28)30-5/h6-10,17,24H,1-5H3

Standard InChI Key:  JETJHJYMHICOEU-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: 438.51

Molecular Weight (Monoisotopic): 438.1362

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 94.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.02

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.01

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