(R)-1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-hydroxy-3-phenylindolin-2-one

ID: ALA5208140

PubChem CID: 168295480

Max Phase: Preclinical

Molecular Formula: C24H20N4O2

Molecular Weight: 396.45

Names and Identifiers

Canonical SMILES:  O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2[C@]1(O)c1ccccc1

Standard InChI:  InChI=1S/C24H20N4O2/c29-23-24(30,19-11-5-2-6-12-19)21-13-7-8-14-22(21)28(23)17-20-16-27(26-25-20)15-18-9-3-1-4-10-18/h1-14,16,30H,15,17H2/t24-/m1/s1

Standard InChI Key:  UBZVRRZFGRKQHJ-XMMPIXPASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208140

   ---

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: 396.45

Molecular Weight (Monoisotopic): 396.1586

AlogP: 3.11

#Rotatable Bonds: 5

Polar Surface Area: 71.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.24

CX Basic pKa: 0.03

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.97

References

1. Busto N, Leitão-Castro J, García-Sosa AT, Cadete F, Marques CS, Freitas R, Burke AJ..  (2022)  N-1,2,3-Triazole-isatin derivatives: anti-proliferation effects and target identification in solid tumour cell lines.,  13  (8.0): [PMID:36092141] [10.1039/d2md00044j]

Source

Source(1):

• Scientific Literature