(R)-3-(4-hydroxyphenyl)-3-(4-(trifluoromethoxy)phenyl)-7-(trifluoromethyl)indolin-2-one

ID: ALA5266426

Chembl Id: CHEMBL5266426

Max Phase: Preclinical

Molecular Formula: C22H13F6NO3

Molecular Weight: 453.34

Names and Identifiers

Canonical SMILES:  O=C1Nc2c(C(F)(F)F)cccc2[C@@]1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H13F6NO3/c23-21(24,25)17-3-1-2-16-18(17)29-19(31)20(16,12-4-8-14(30)9-5-12)13-6-10-15(11-7-13)32-22(26,27)28/h1-11,30H,(H,29,31)/t20-/m1/s1

Standard InChI Key:  ZFSRXAHDJSCEDS-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA5266426

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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: 453.34

Molecular Weight (Monoisotopic): 453.0800

AlogP: 5.60

#Rotatable Bonds: 3

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.31

References

1. Boudreau MW, Hergenrother PJ..  (2022)  Evolution of 3-(4-hydroxyphenyl)indoline-2-one as a scaffold for potent and selective anticancer activity.,  13  (6.0): [PMID:35814932] [10.1039/d2md00110a]

Source

Source(1):

• Scientific Literature