(E)-1-(2-Ethyl-piperidin-1-yl)-3-(2-methyl-6-phenyl-imidazo[2,1-b][1,3,4]thiadiazol-5-yl)-propenone

ID: ALA64108

Chembl Id: CHEMBL64108

PubChem CID: 10091184

Max Phase: Preclinical

Molecular Formula: C21H24N4OS

Molecular Weight: 380.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12

Standard InChI:  InChI=1S/C21H24N4OS/c1-3-17-11-7-8-14-24(17)19(26)13-12-18-20(16-9-5-4-6-10-16)22-21-25(18)23-15(2)27-21/h4-6,9-10,12-13,17H,3,7-8,11,14H2,1-2H3/b13-12+

Standard InChI Key:  MAHZBQKDIVMHII-OUKQBFOZSA-N

Alternative Forms

1. Parent:

   

   ALA64108

   (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one

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

Calculated Properties

Molecular Weight: 380.52

Molecular Weight (Monoisotopic): 380.1671

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.73

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.45

References

1. Akahane A, Katayama H, Mitsunaga T, Kita Y, Kusunoki T, Terai T, Yoshida K, Shiokawa Y.  (1996)  Discovery of FK453, a novel non-xanthine adenosine A1 receptor antagonist,  6  (17): [10.1016/0960-894X(96)00368-X]

Source

Source(1):

• Scientific Literature