Standard InChI: InChI=1S/C28H36ClN3O2/c1-2-32(26-17-22-7-3-4-8-23(22)18-26)28(34)20-24(21-9-11-25(29)12-10-21)19-27(33)30-13-16-31-14-5-6-15-31/h3-4,7-12,24,26H,2,5-6,13-20H2,1H3,(H,30,33)
Standard InChI Key: KZLCDCIVPHFRJV-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: 482.07
Molecular Weight (Monoisotopic): 481.2496
AlogP: 4.43
#Rotatable Bonds: 10
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: 8.56
CX LogP: 4.02
CX LogD: 2.84
Aromatic Rings: 2
Heavy Atoms: 34
QED Weighted: 0.55
Np Likeness Score: -1.23
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]
