Standard InChI: InChI=1S/C23H17N3O3S/c27-19(16-7-3-1-4-8-16)14-30-23-25-24-22(26(23)18-9-5-2-6-10-18)17-11-12-20-21(13-17)29-15-28-20/h1-13H,14-15H2
Standard InChI Key: XZTIPEJXNTWQCR-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
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Heat shock protein HSP90 3606 Activities
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Survival motor neuron protein 34246 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Heat shock protein HSP 90 (HSP82) 42 Activities
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Inositol monophosphatase 1 16203 Activities
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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
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Properties
Molecular Weight: 415.47
Molecular Weight (Monoisotopic): 415.0991
AlogP: 4.64
#Rotatable Bonds: 6
Polar Surface Area: 66.24
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.53
CX Basic pKa: 0.99
CX LogP: 4.66
CX LogD: 4.66
Aromatic Rings: 4
Heavy Atoms: 30
QED Weighted: 0.34
Np Likeness Score: -1.65
References
1.Hong TJ, Park H, Kim YJ, Jeong JH, Hahn JS.. (2009) Identification of new Hsp90 inhibitors by structure-based virtual screening., 19 (16):[PMID:19560353][10.1016/j.bmcl.2009.06.040]
