| Drug Name |
US10087167, Compound 3002
|
| Synonyms |
SCHEMBL18034174; BDBM287988; US10087167, Compound 3002 |
| Drug Type |
Small molecular drug
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| Structure |
|
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|
3D MOL
|
2D MOL
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| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
703.8 |
|
| Logarithm of the Partition Coefficient (xlogp) |
4.4 |
| Rotatable Bond Count (rotbonds) |
9 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
10 |
| Chemical Identifiers |
- Formula
- C36H38FN5O7S
- IUPAC Name
tert-butyl (3S)-3-cyano-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]piperazine-1-carboxylate - Canonical SMILES
-
CCN(C1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)C4=CC(=CC=C4)C(=O)N5CCN(C[C@H]5C#N)C(=O)OC(C)(C)C)S(=O)(=O)C
- InChI
-
InChI=1S/C36H38FN5O7S/c1-7-42(50(6,46)47)29-19-30-28(31(33(43)39-5)32(48-30)22-11-13-25(37)14-12-22)18-27(29)23-9-8-10-24(17-23)34(44)41-16-15-40(21-26(41)20-38)35(45)49-36(2,3)4/h8-14,17-19,26H,7,15-16,21H2,1-6H3,(H,39,43)/t26-/m1/s1
- InChIKey
-
MBGMGMOYLOFWNU-AREMUKBSSA-N
|
| Cross-matching ID |
- PubChem CID
- 122503924
- TTD ID
- D05ETL
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