(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione
AlkaPlorer ID: AK006792
Synonym: None
IUPAC Name: (20S)-20-benzyl-25-chloro-1,4,14,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
Structure
SMILES: C1CNCCC2=CC=CC=C2CNC(=O)CN3C(=CN=C(C3=O)N[C@H](CNC1)CC4=CC=CC=C4)Cl
InChI: InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
InChIKey: LYVSCNRRXJZCRV-QHCPKHFHSA-N
Reference
PubChem CID: 4369278
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 509.0540000000002
TPSA？: 100.08
MolLogP？: 2.361700000000001
Number of H-Donors: 4
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Homo sapiens | 2*APTT | 0.47 | uM | 10.1016/s0960-894x(03)00506-7 |
| Homo sapiens | Thrombin | Ki | 0.09 | nM | 10.1016/s0960-894x(03)00506-7 |
| Homo sapiens | Thrombin & trypsin | Selectivity | 23000.0 | None | 10.1016/s0960-894x(03)00506-7 |
| Homo sapiens | Tissue-type plasminogen activator | Ki | 640.0 | nM | 10.1016/s0960-894x(03)00506-7 |
| Homo sapiens | Trypsin I | Ki | 2100.0 | nM | 10.1016/s0960-894x(03)00506-7 |
| None | Unchecked | Selectivity | 7100.0 | None | 10.1016/s0960-894x(03)00506-7 |