Standard InChI: InChI=1S/C27H36ClN3O2/c1-4-31(5-2)15-14-29-26(32)18-23(20-10-12-24(28)13-11-20)19-27(33)30(3)25-16-21-8-6-7-9-22(21)17-25/h6-13,23,25H,4-5,14-19H2,1-3H3,(H,29,32)
Standard InChI Key: HYKXZLSJHPXQOT-UHFFFAOYSA-N
Associated Targets(Human)
Adenosylhomocysteinase 906 Activities
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MCF7 126967 Activities
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A549 127892 Activities
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HeLa 62764 Activities
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MGC-803 6426 Activities
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L02 4864 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: 470.06
Molecular Weight (Monoisotopic): 469.2496
AlogP: 4.29
#Rotatable Bonds: 11
Polar Surface Area: 52.65
Molecular Species: BASE
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.04
CX LogP: 3.97
CX LogD: 2.32
Aromatic Rings: 2
Heavy Atoms: 33
QED Weighted: 0.53
Np Likeness Score: -0.99
References
1.Lv YB, Chen C, Yu QM, Lyu L, Peng YF, Tan XD.. (2022) Synthesis and biological evaluation of novel pentanediamide derivatives as S-adenosyl-l-homocysteine hydrolase inhibitors., 72 [PMID:35809817][10.1016/j.bmcl.2022.128880]
