| Drug Name |
PMID29649907-Compound-27
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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) |
515.6 |
|
| Logarithm of the Partition Coefficient (xlogp) |
7 |
| Rotatable Bond Count (rotbonds) |
9 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
5 |
| Chemical Identifiers |
- Formula
- C32H35FN2O3
- IUPAC Name
methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate - Canonical SMILES
-
[2H]C(C1=C(C=C(C=C1)C2=CC=C(C=C2)N(C)C)F)N(C3=CC=CC(=C3)/C=C/C(=O)OC)C(=O)C4CCCCC4
- InChI
-
InChI=1S/C32H35FN2O3/c1-34(2)28-17-15-24(16-18-28)26-13-14-27(30(33)21-26)22-35(32(37)25-9-5-4-6-10-25)29-11-7-8-23(20-29)12-19-31(36)38-3/h7-8,11-21,25H,4-6,9-10,22H2,1-3H3/b19-12+/i22D
- InChIKey
-
BRNNEWSVEXDLGK-OFSGRHOTSA-N
|
| Cross-matching ID |
- PubChem CID
- 126652833
- TTD ID
- D04QBY
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