(S)-methyl 5-(4-acetylphenyl)-2-((1-benzyl-1H-indol-3-yl)methylene)-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate

ID: ALA5183108

Chembl Id: CHEMBL5183108

PubChem CID: 168281253

Max Phase: Preclinical

Molecular Formula: C32H25N3O4S

Molecular Weight: 547.64

Names and Identifiers

Canonical SMILES:  COC(=O)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)=O)cc1

Standard InChI:  InChI=1S/C32H25N3O4S/c1-20(36)22-12-14-23(15-13-22)29-26(31(38)39-2)17-33-32-35(29)30(37)28(40-32)16-24-19-34(18-21-8-4-3-5-9-21)27-11-7-6-10-25(24)27/h3-17,19,29H,18H2,1-2H3/b28-16-/t29-/m0/s1

Standard InChI Key:  BEDANICFXXGTCR-KXXVVDRPSA-N

Alternative Forms

1. Parent:

   

   ALA5183108

   ---

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: 547.64

Molecular Weight (Monoisotopic): 547.1566

AlogP: 4.22

#Rotatable Bonds: 6

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: 3.18

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.95

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