| Drug Name |
1,2-diamino cyclopentane-based derivative 8
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| Synonyms |
PMID26593218-Compound-30 |
| 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) |
567.1 |
|
| Logarithm of the Partition Coefficient (xlogp) |
5.5 |
| Rotatable Bond Count (rotbonds) |
9 |
| Hydrogen Bond Donor Count (hbonddonor) |
2 |
| Hydrogen Bond Acceptor Count (hbondacc) |
8 |
| Chemical Identifiers |
- Formula
- C28H27ClN4O5S
- IUPAC Name
benzyl 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-[(2,6-dimethoxybenzoyl)amino]pyrrolidine-1-carboxylate - Canonical SMILES
-
COC1=C(C(=CC=C1)OC)C(=O)NC2CN(CC2NC3=NC4=C(S3)C=C(C=C4)Cl)C(=O)OCC5=CC=CC=C5
- InChI
-
InChI=1S/C28H27ClN4O5S/c1-36-22-9-6-10-23(37-2)25(22)26(34)30-20-14-33(28(35)38-16-17-7-4-3-5-8-17)15-21(20)32-27-31-19-12-11-18(29)13-24(19)39-27/h3-13,20-21H,14-16H2,1-2H3,(H,30,34)(H,31,32)
- InChIKey
-
YUAQEWZWSNKNGF-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 118034889
- TTD ID
- D04JLF
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