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

ID: ALA5275147

Chembl Id: CHEMBL5275147

Max Phase: Preclinical

Molecular Formula: C23H17BrN2O4

Molecular Weight: 465.30

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccccc2[C@@]1(O)[C@@]1(OCc2ccc(Br)cc2)C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C23H17BrN2O4/c24-15-11-9-14(10-12-15)13-30-23(17-6-2-4-8-19(17)26-21(23)28)22(29)16-5-1-3-7-18(16)25-20(22)27/h1-12,29H,13H2,(H,25,27)(H,26,28)/t22-,23-/m0/s1

Standard InChI Key:  USLBSAWVOWVHFV-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA5275147

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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: 465.30

Molecular Weight (Monoisotopic): 464.0372

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.52

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: 0.20

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