Standard InChI: InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3
Standard InChI Key: KPWWFNXRLAAREN-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 2 1296 Activities
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Bromodomain-containing protein 3 1086 Activities
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Bromodomain-containing protein 4 13122 Activities
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Histone acetyltransferase p300 1259 Activities
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CREB-binding protein 1602 Activities
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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
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Properties
Molecular Weight: 435.45
Molecular Weight (Monoisotopic): 435.1770
AlogP: 4.14
#Rotatable Bonds: 5
Polar Surface Area: 58.28
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 5.51
CX LogP: 3.75
CX LogD: 3.74
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.60
Np Likeness Score: -1.09
References
1.Duan YC, Zhang SJ, Shi XJ, Jin LF, Yu T, Song Y, Guan YY.. (2021) Research progress of dual inhibitors targeting crosstalk between histone epigenetic modulators for cancer therapy., 222 [PMID:34107385][10.1016/j.ejmech.2021.113588]
