(S)-ethyl 5-(3-acetylphenyl)-2-((1-benzyl-1H-indol-3-yl)methylene)-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate

ID: ALA5199461

Chembl Id: CHEMBL5199461

PubChem CID: 168292255

Max Phase: Preclinical

Molecular Formula: C33H27N3O4S

Molecular Weight: 561.66

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1cccc(C(C)=O)c1

Standard InChI:  InChI=1S/C33H27N3O4S/c1-3-40-32(39)27-18-34-33-36(30(27)24-13-9-12-23(16-24)21(2)37)31(38)29(41-33)17-25-20-35(19-22-10-5-4-6-11-22)28-15-8-7-14-26(25)28/h4-18,20,30H,3,19H2,1-2H3/b29-17-/t30-/m0/s1

Standard InChI Key:  YFOWWQUPARMZQZ-HJRUQSCCSA-N

Alternative Forms

1. Parent:

   

   ALA5199461

   ---

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: 561.66

Molecular Weight (Monoisotopic): 561.1722

AlogP: 4.61

#Rotatable Bonds: 7

Polar Surface Area: 82.66

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.22

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.01

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature