(2R,5'S,7'R,7a'S)-1''-bromo-6-hydroxy-7'-phenyl-7',7a'-dihydro-1'H,3H,3'H-dispiro[benzofuran-2,6'-pyrrolo[1,2-c]thiazole-5',3''-indoline]-2'',3-dione

ID: ALA5291381

Max Phase: Preclinical

Molecular Formula: C26H19BrN2O4S

Molecular Weight: 535.42

Names and Identifiers

Canonical SMILES:  O=C1c2ccc(O)cc2O[C@@]12[C@H](c1ccccc1)[C@H]1CSCN1[C@]21C(=O)N(Br)c2ccccc21

Standard InChI:  InChI=1S/C26H19BrN2O4S/c27-29-19-9-5-4-8-18(19)25(24(29)32)26(23(31)17-11-10-16(30)12-21(17)33-26)22(15-6-2-1-3-7-15)20-13-34-14-28(20)25/h1-12,20,22,30H,13-14H2/t20-,22-,25-,26+/m1/s1

Standard InChI Key:  OCBZHFZYDHBXGG-XPLBRSQRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5291381

   ---

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: 535.42

Molecular Weight (Monoisotopic): 534.0249

AlogP: 4.43

#Rotatable Bonds: 1

Polar Surface Area: 70.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.67

CX Basic pKa: 3.25

CX LogP: 4.41

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: 0.60

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature