Standard InChI: InChI=1S/C37H31Cl2NO5P.BrH/c38-37(39)36(42)28-21-19-27(20-22-28)29-23-24-34(33(26-29)40(43)44)45-35(41)18-10-11-25-46(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32;/h1-9,12-17,19-24,26,37H,10-11,18,25H2;1H/q+1;/p-1
Standard InChI Key: IXFGKQRMVXJECK-UHFFFAOYSA-M
Associated Targets(Human)
3-phosphoinositide dependent protein kinase-1 3758 Activities
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MCF7 126967 Activities
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A-375 9258 Activities
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NCI-H1650 1118 Activities
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BEAS-2B 690 Activities
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MAP kinase ERK1 4725 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 671.54
Molecular Weight (Monoisotopic): 670.1311
AlogP: 8.32
#Rotatable Bonds: 13
Polar Surface Area: 86.51
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 2
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa:
CX LogP: 9.31
CX LogD: 9.31
Aromatic Rings: 5
Heavy Atoms: 46
QED Weighted: 0.02
Np Likeness Score: -0.24
References
1.Xu B, Yu Z, Xiang S, Li Y, Zhang SL, He Y.. (2018) Rational design of mitochondria-targeted pyruvate dehydrogenase kinase 1 inhibitors with improved selectivity and antiproliferative activity., 155 [PMID:29890389][10.1016/j.ejmech.2018.06.012]
