| Drug Name |
Deuterated 3-cyanoquinoline derivative 1
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| Synonyms |
PMID25656651-Compound-45 |
| Drug Type |
Small molecular drug
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| Structure |
|
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3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 2 |
Molecular Weight (mw) |
537.1 |
|
| Logarithm of the Partition Coefficient (xlogp) |
5.7 |
| Rotatable Bond Count (rotbonds) |
10 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
8 |
| Chemical Identifiers |
- Formula
- C29H34ClN5O3
- IUPAC Name
4-(4-chloro-2-cyclopropyl-5-methoxyanilino)-7-[3-[4-(deuteriomethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile - Canonical SMILES
-
[2H]CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4C5CC5)Cl)OC)C#N)OC
- InChI
-
InChI=1S/C29H34ClN5O3/c1-34-8-10-35(11-9-34)7-4-12-38-28-15-24-22(14-27(28)37-3)29(20(17-31)18-32-24)33-25-16-26(36-2)23(30)13-21(25)19-5-6-19/h13-16,18-19H,4-12H2,1-3H3,(H,32,33)/i1D
- InChIKey
-
YHGWVQSJPYSYIE-MICDWDOJSA-N
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| Cross-matching ID |
- PubChem CID
- 76283824
- TTD ID
- D02VDD
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