Standard InChI: InChI=1S/C24H31NO5/c1-4-6-18(7-5-2)22(27)29-16-24(15-26)14-20(23(28)30-24)13-17-8-9-21-19(12-17)10-11-25(21)3/h8-13,18,26H,4-7,14-16H2,1-3H3/b20-13+
Standard InChI Key: YHESSERBDSKRDZ-DEDYPNTBSA-N
Associated Targets(Human)
Protein kinase C alpha 5923 Activities
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Protein kinase C epsilon 1520 Activities
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RAS guanyl releasing protein 3 130 Activities
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RAS guanyl-releasing protein 1 22 Activities
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Protein kinase C delta 2953 Activities
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Protein kinase C (PKC) 1010 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: 413.51
Molecular Weight (Monoisotopic): 413.2202
AlogP: 4.00
#Rotatable Bonds: 9
Polar Surface Area: 77.76
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.83
CX LogD: 4.83
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.50
Np Likeness Score: 0.48
References
1.Garcia LC, Donadío LG, Mann E, Kolusheva S, Kedei N, Lewin NE, Hill CS, Kelsey JS, Yang J, Esch TE, Santos M, Peach ML, Kelley JA, Blumberg PM, Jelinek R, Marquez VE, Comin MJ.. (2014) Synthesis, biological, and biophysical studies of DAG-indololactones designed as selective activators of RasGRP., 22 (12):[PMID:24794745][10.1016/j.bmc.2014.04.024]
