ethyl (2Z)-7-methyl-2-{[4-(morpholin-4-yl)phenyl]methylidene}-3-oxo-5-(thiophen-2-yl)-2H,3H,5H,8H,8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ID: ALA5282465

Chembl Id: CHEMBL5282465

Max Phase: Preclinical

Molecular Formula: C25H27N3O4S2

Molecular Weight: 497.64

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC2S/C(=C\c3ccc(N4CCOCC4)cc3)C(=O)N2C1c1cccs1

Standard InChI:  InChI=1S/C25H27N3O4S2/c1-3-32-24(30)21-16(2)26-25-28(22(21)19-5-4-14-33-19)23(29)20(34-25)15-17-6-8-18(9-7-17)27-10-12-31-13-11-27/h4-9,14-15,22,25-26H,3,10-13H2,1-2H3/b20-15-

Standard InChI Key:  QTMBVBKXAPRSIS-HKWRFOASSA-N

Alternative Forms

1. Parent:

   

   ALA5282465

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.64

Molecular Weight (Monoisotopic): 497.1443

AlogP: 3.97

#Rotatable Bonds: 5

Polar Surface Area: 71.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.99

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.37

References

1. Chen T, Zhu G, Meng X, Zhang X..  (2020)  Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury.,  207  [PMID:32916382] [10.1016/j.ejmech.2020.112660]

Source

Source(1):

• Scientific Literature