(3R,3'R)-3-hydroxy-3'-((4-methoxybenzyl)oxy)-[3,3'-biindoline]-2,2'-dione

ID: ALA5284948

Chembl Id: CHEMBL5284948

Max Phase: Preclinical

Molecular Formula: C24H20N2O5

Molecular Weight: 416.43

Names and Identifiers

Canonical SMILES:  COc1ccc(CO[C@]2([C@@]3(O)C(=O)Nc4ccccc43)C(=O)Nc3ccccc32)cc1

Standard InChI:  InChI=1S/C24H20N2O5/c1-30-16-12-10-15(11-13-16)14-31-24(18-7-3-5-9-20(18)26-22(24)28)23(29)17-6-2-4-8-19(17)25-21(23)27/h2-13,29H,14H2,1H3,(H,25,27)(H,26,28)/t23-,24-/m0/s1

Standard InChI Key:  MRJRQXOBKOHXSE-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA5284948

   ---

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: 416.43

Molecular Weight (Monoisotopic): 416.1372

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 96.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.52

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: 0.27

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