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Nevirapine analog - Compound Summary (CID 463546)

Depositor-Supplied Synonyms: (Total: 7)
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Nevirapine analog
Dipyridodiazepinone deriv.
Dipyridodiazepinone deriv. 26
AIDS033566
AIDS-033566
CID463546
11-Ethyl-2-[(2-hydroxyethyl)(methyl)amino]-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one


Properties Computed from Structure:
Molecular Weight327.38094 [g/mol]
Molecular FormulaC17H21N5O2
XLogP3-AA1.5
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass327.169525
MonoIsotopic Mass327.169525
Topological Polar Surface Area81.6
Heavy Atom Count24
Formal Charge0
Complexity449
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
Canonical SMILES: CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)N(C)CCO
InChI: InChI=1S/C17H21N5O2/c1-4-22-15-12(6-5-7-18-15)17(24)20-14-11(2)10-13(19-
16(14)22)21(3)8-9-23/h5-7,10,23H,4,8-9H2,1-3H3,(H,20,24)
InChIKey: PKTDOGBMTZCKJY-UHFFFAOYSA-N


Compound Information:
CID 463546   
Create Date: 2005-08-01


Similar Compounds: 183 Links
Similar Conformers: 76 Links    View Conformers


Substance Information:
Substances: 6 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   BindingDB ( 1 )
SID 8031401 - External ID: 1539
   DiscoveryGate ( 1 )
SID 10304321 - External ID: 463546
   NextBio ( 1 )
SID 51229576 - External ID: 463546
   NIAID ( 1 )
SID 615696 - External ID: 033566

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15771117 - External ID: 00812943

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 32834107 - External ID: 14080198
     

2D

3D
Compound ID463546
Molecular Weight327.38094 [g/mol]
Molecular FormulaC17H21N5O2
XLogP3-AA1.5
H-Bond Donor2
H-Bond Acceptor6


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