DMP696   Click here for help

GtoPdb Ligand ID: 3499

Synonyms: DMP-696
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 73.57
Molecular weight 409.11
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCC(Nc1nc(C)nc2n1nc(c2c1ccc(cc1Cl)Cl)C)COC
Isomeric SMILES COCC(Nc1nc(C)nc2n1nc(c2c1ccc(cc1Cl)Cl)C)COC
InChI InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
InChI Key MDWRPTOUDPFXKK-UHFFFAOYSA-N
References
1. He L, Gilligan PJ, Zaczek R, Fitzgerald LW, McElroy J, Shen HS, Saye JA, Kalin NH, Shelton S, Christ D et al.. (2000)
4-(1,3-Dimethoxyprop-2-ylamino)-2,7-dimethyl-8-(2, 4-dichlorophenyl)pyrazolo[1,5-a]-1,3,5-triazine: a potent, orally bioavailable CRF(1) receptor antagonist.
J. Med. Chem., 43 (3): 449-56. [PMID:10669572]