(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(AMINOMETHYL)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-9-AMINE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UQSLCFVGPXTNNK-ROUWMTJPSA-N
Smiles CC(=C)[C@@H]1CC[C@]2(CN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C30H52N2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25H,1,8-18,31-32H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H52N2
Molecular Weight 440.75
AlogP 5.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.04
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
1069.05 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL143038
PubChem 473115
CONTENTS