(3R,6'S,7'R)-5,6-dibromo-7'-(3-bromophenyl)-6'-((E)-3-(3-bromophenyl)acryloyl)-1',6',7',7a'-tetrahydro-3'H-spiro[indoline-3,5'-pyrrolo[1,2-c]thiazol]-2-one

ID: ALA5316221

Chembl Id: CHEMBL5316221

Max Phase: Preclinical

Molecular Formula: C28H20Br4N2O2S

Molecular Weight: 768.16

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccc(Br)c1)[C@H]1[C@H](c2cccc(Br)c2)C2CSCN2[C@]12C(=O)Nc1cc(Br)c(Br)cc12

Standard InChI:  InChI=1S/C28H20Br4N2O2S/c29-17-5-1-3-15(9-17)7-8-24(35)26-25(16-4-2-6-18(30)10-16)23-13-37-14-34(23)28(26)19-11-20(31)21(32)12-22(19)33-27(28)36/h1-12,23,25-26H,13-14H2,(H,33,36)/b8-7+/t23?,25-,26+,28+/m1/s1

Standard InChI Key:  CSGCYJYJVRZZIK-OZYJNUJMSA-N

Alternative Forms

1. Parent:

   

   ALA5316221

   ---

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: 768.16

Molecular Weight (Monoisotopic): 763.7979

AlogP: 7.96

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.30

CX Basic pKa: 2.40

CX LogP: 8.51

CX LogD: 8.51

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 0.05

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature