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

ID: ALA5208708

PubChem CID: 168297734

Max Phase: Preclinical

Molecular Formula: C22H18N4O2S

Molecular Weight: 402.48

Names and Identifiers

Canonical SMILES:  O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2[C@@]1(O)c1ccsc1

Standard InChI:  InChI=1S/C22H18N4O2S/c27-21-22(28,17-10-11-29-15-17)19-8-4-5-9-20(19)26(21)14-18-13-25(24-23-18)12-16-6-2-1-3-7-16/h1-11,13,15,28H,12,14H2/t22-/m0/s1

Standard InChI Key:  IMDBAGGZJKHNML-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208708

   ---

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: 402.48

Molecular Weight (Monoisotopic): 402.1150

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 71.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.03

CX Basic pKa: 0.03

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.46

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