ID: ALA4105401
PubChem CID: 137657536
Max Phase: Preclinical
Molecular Formula: C73H107N15O16S2
Molecular Weight: 1514.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Standard InChI: InChI=1S/C73H107N15O16S2/c1-8-12-27-46-62(93)78-48(35-44-23-16-14-17-24-44)64(95)76-47(28-13-9-2)63(94)85-59(42(6)11-4)73(104)88-34-22-31-55(88)72(103)87-33-21-30-54(87)68(99)84-58(41(5)10-3)69(100)81-52-40-106-105-39-51(65(96)77-46)82-70(101)60(43(7)89)83-57(91)38-75-61(92)49(37-56(74)90)79-67(98)53-29-20-32-86(53)71(102)50(80-66(52)97)36-45-25-18-15-19-26-45/h14-19,23-26,41-43,46-55,58-60,89H,8-13,20-22,27-40H2,1-7H3,(H2,74,90)(H,75,92)(H,76,95)(H,77,96)(H,78,93)(H,79,98)(H,80,97)(H,81,100)(H,82,101)(H,83,91)(H,84,99)(H,85,94)/t41-,42-,43+,46?,47?,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1
Standard InChI Key: CUDWKKLNVSEWMS-XQACUYJXSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1514.88 | Molecular Weight (Monoisotopic): 1513.7462 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ.. (2017) Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold., 60 (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509] |
Source(1):