Standard InChI: InChI=1S/C35H27Cl2NO5P.BrH/c36-35(37)34(40)26-18-16-25(17-19-26)27-20-21-32(31(24-27)38(41)42)43-33(39)22-23-44(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30;/h1-21,24,35H,22-23H2;1H/q+1;/p-1
Standard InChI Key: RGBBNTPOALPXTN-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: 643.48
Molecular Weight (Monoisotopic): 642.0998
AlogP: 7.54
#Rotatable Bonds: 11
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: 8.57
CX LogD: 8.57
Aromatic Rings: 5
Heavy Atoms: 44
QED Weighted: 0.03
Np Likeness Score: -0.30
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]
