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

ID: ALA5289737

Chembl Id: CHEMBL5289737

Max Phase: Preclinical

Molecular Formula: C30H33N3O5S

Molecular Weight: 547.68

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(C2C(C(=O)OCC)=C(C)NC3S/C(=C\c4ccc(N5CCOCC5)cc4)C(=O)N32)cc1

Standard InChI:  InChI=1S/C30H33N3O5S/c1-4-16-38-24-12-8-22(9-13-24)27-26(29(35)37-5-2)20(3)31-30-33(27)28(34)25(39-30)19-21-6-10-23(11-7-21)32-14-17-36-18-15-32/h4,6-13,19,27,30-31H,1,5,14-18H2,2-3H3/b25-19-

Standard InChI Key:  TVQXOZTXHPNLMV-PLRJNAJWSA-N

Alternative Forms

1. Parent:

   

   ALA5289737

   ---

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: 547.68

Molecular Weight (Monoisotopic): 547.2141

AlogP: 4.47

#Rotatable Bonds: 8

Polar Surface Area: 80.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.99

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.95

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