N-(1-acetyl-1H-indol-3-yl)-N-(5-methoxy-2-methylphenyl)-3-(trifluoromethyl)benzamide

ID: ALA3808440

PubChem CID: 127045564

Max Phase: Preclinical

Molecular Formula: C26H21F3N2O3

Molecular Weight: 466.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C)c(N(C(=O)c2cccc(C(F)(F)F)c2)c2cn(C(C)=O)c3ccccc23)c1

Standard InChI:  InChI=1S/C26H21F3N2O3/c1-16-11-12-20(34-3)14-23(16)31(25(33)18-7-6-8-19(13-18)26(27,28)29)24-15-30(17(2)32)22-10-5-4-9-21(22)24/h4-15H,1-3H3

Standard InChI Key:  BYQBYBUGRMJLNZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3808440

   ---

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: 466.46

Molecular Weight (Monoisotopic): 466.1504

AlogP: 6.62

#Rotatable Bonds: 4

Polar Surface Area: 51.54

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.12

References

1. Unzue A, Zhao H, Lolli G, Dong J, Zhu J, Zechner M, Dolbois A, Caflisch A, Nevado C..  (2016)  The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.,  59  (7): [PMID:26982797] [10.1021/acs.jmedchem.5b01757]

Source

Source(1):

• Scientific Literature