1-(2-(difluoromethoxy)benzyl)-2,2-dimethylindolin-3-one

ID: ALA4779860

Chembl Id: CHEMBL4779860

PubChem CID: 155294461

Max Phase: Preclinical

Molecular Formula: C18H17F2NO2

Molecular Weight: 317.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)c2ccccc2N1Cc1ccccc1OC(F)F

Standard InChI:  InChI=1S/C18H17F2NO2/c1-18(2)16(22)13-8-4-5-9-14(13)21(18)11-12-7-3-6-10-15(12)23-17(19)20/h3-10,17H,11H2,1-2H3

Standard InChI Key:  BSVSFPVFEQPRJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779860

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 317.34

Molecular Weight (Monoisotopic): 317.1227

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.83

References

1. Dietrich JD,Longenecker KL,Wilson NS,Goess C,Panchal SC,Swann SL,Petros AM,Hobson AD,Ihle D,Song D,Richardson P,Comess KM,Cox PB,Dombrowski A,Sarris K,Donnelly-Roberts DL,Duignan DB,Gomtsyan A,Jung P,Krueger AC,Mathieu S,McClure A,Stoll VS,Wetter J,Mankovich JA,Hajduk PJ,Vasudevan A,Stoffel RH,Sun C.  (2021)  Development of Orally Efficacious Allosteric Inhibitors of TNFα via Fragment-Based Drug Design.,  64  (1.0): [PMID:33378180] [10.1021/acs.jmedchem.0c01280]

Source

Source(1):

• Scientific Literature