Standard InChI: InChI=1S/C27H28FN5O/c1-18-4-6-21(7-5-18)16-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-14-12-31(13-15-32)23-10-8-22(28)9-11-23/h4-11,17H,12-16H2,1-3H3
Standard InChI Key: JBKNPGQIBFSDMG-UHFFFAOYSA-N
Associated Targets(Human)
RuvB-like 1 59 Activities
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RuvB-like 2 47 Activities
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A549 127892 Activities
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HCT-116 91556 Activities
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MDA-MB-231 73002 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: 457.55
Molecular Weight (Monoisotopic): 457.2278
AlogP: 4.35
#Rotatable Bonds: 4
Polar Surface Area: 53.74
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.84
CX LogP: 4.77
CX LogD: 4.77
Aromatic Rings: 4
Heavy Atoms: 34
QED Weighted: 0.46
Np Likeness Score: -1.97
References
1.Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF.. (2022) Discovery of small-molecule inhibitors of RUVBL1/2 ATPase., 62 [PMID:35364523][10.1016/j.bmc.2022.116726]
