Standard InChI: InChI=1S/C26H25NO3/c1-26(30,15-7-10-19-8-3-2-4-9-19)23-16-20(13-14-24(23)28)25(29)27-17-21-11-5-6-12-22(21)18-27/h2-14,16,28,30H,15,17-18H2,1H3/b10-7+
Standard InChI Key: VFOXVDRHVYHLKJ-JXMROGBWSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
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Heat shock protein HSP 90-beta 1689 Activities
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Endoplasmin 514 Activities
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Heat shock protein 75 kDa, mitochondrial 274 Activities
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NCI-H522 44358 Activities
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SK-OV-3 52876 Activities
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UO-31 46270 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: 399.49
Molecular Weight (Monoisotopic): 399.1834
AlogP: 4.86
#Rotatable Bonds: 5
Polar Surface Area: 60.77
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.79
CX Basic pKa:
CX LogP: 4.64
CX LogD: 4.62
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.64
Np Likeness Score: -0.20
References
1.Mishra SJ, Reynolds TS, Merfeld T, Balch M, Peng S, Deng J, Matts R, Blagg BSJ.. (2022) Structure-Activity Relationship Study of Tertiary Alcohol Hsp90α-Selective Inhibitors with Novel Binding Mode., 13 (12.0):[PMID:36518703][10.1021/acsmedchemlett.2c00327]
