4,7-Dichloro-3-hydroxy-3-(2-(2-methoxyphenyl)-2-oxoethyl)indolin-2-one

ID: ALA3360392

Chembl Id: CHEMBL3360392

PubChem CID: 89863706

Max Phase: Preclinical

Molecular Formula: C17H13Cl2NO4

Molecular Weight: 366.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21

Standard InChI:  InChI=1S/C17H13Cl2NO4/c1-24-13-5-3-2-4-9(13)12(21)8-17(23)14-10(18)6-7-11(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)

Standard InChI Key:  KBQYZQCZLNFQEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360392

   4,7-dichloro-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.20

Molecular Weight (Monoisotopic): 365.0222

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.91

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.23

References

1. Tosso PN, Kong Y, Scher L, Cummins R, Schneider J, Rahim S, Holman KT, Toretsky J, Wang K, Üren A, Brown ML..  (2014)  Synthesis and structure-activity relationship studies of small molecule disruptors of EWS-FLI1 interactions in Ewing's sarcoma.,  57  (24): [PMID:25432018] [10.1021/jm501372p]

Source

Source(1):

• Scientific Literature