| Drug Name |
PMID29649907-Compound-30
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| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 2 |
Molecular Weight (mw) |
526.6 |
|
| Logarithm of the Partition Coefficient (xlogp) |
6.5 |
| Rotatable Bond Count (rotbonds) |
8 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
5 |
| Chemical Identifiers |
- Formula
- C32H32FN3O3
- IUPAC Name
methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate - Canonical SMILES
-
[2H]C(C1=C(C=C(C=C1)C2=CC3=C(C=C2)N(N=C3)C)F)N(C4=CC=CC(=C4)/C=C/C(=O)OC)C(=O)C5CCCCC5
- InChI
-
InChI=1S/C32H32FN3O3/c1-35-30-15-14-24(18-27(30)20-34-35)25-12-13-26(29(33)19-25)21-36(32(38)23-8-4-3-5-9-23)28-10-6-7-22(17-28)11-16-31(37)39-2/h6-7,10-20,23H,3-5,8-9,21H2,1-2H3/b16-11+/i21D
- InChIKey
-
NOJHCAUXLPQOOD-STTMTRHISA-N
|
| Cross-matching ID |
- PubChem CID
- 126652862
- TTD ID
- D0ZG3D
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