Standard InChI: InChI=1S/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3
Standard InChI Key: QQHMTJZDXSOMNW-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: 488.04
Molecular Weight (Monoisotopic): 487.2139
AlogP: 5.25
#Rotatable Bonds: 4
Polar Surface Area: 53.74
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 3.85
CX LogP: 5.65
CX LogD: 5.65
Aromatic Rings: 4
Heavy Atoms: 35
QED Weighted: 0.39
Np Likeness Score: -2.00
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]
