ID: ALA4069983
PubChem CID: 137639848
Max Phase: Preclinical
Molecular Formula: C72H104N14O17S2
Molecular Weight: 1501.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1NC(=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)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
Standard InChI: InChI=1S/C72H104N14O17S2/c1-8-12-26-45-61(92)75-46(33-43-22-15-13-16-23-43)62(93)78-49(37-87)63(94)83-59(42(7)11-4)72(103)86-32-21-29-54(86)71(102)85-31-20-28-53(85)67(98)82-58(41(6)10-3)69(100)80-51-39-105-104-38-50(64(95)74-45)79-68(99)57(40(5)9-2)81-55(88)36-73-60(91)47(35-56(89)90)76-66(97)52-27-19-30-84(52)70(101)48(77-65(51)96)34-44-24-17-14-18-25-44/h13-18,22-25,40-42,45-54,57-59,87H,8-12,19-21,26-39H2,1-7H3,(H,73,91)(H,74,95)(H,75,92)(H,76,97)(H,77,96)(H,78,93)(H,79,99)(H,80,100)(H,81,88)(H,82,98)(H,83,94)(H,89,90)/t40-,41-,42-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1
Standard InChI Key: GKXRWFMZZKTMLH-AMQIIUFQSA-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: 1501.84 | Molecular Weight (Monoisotopic): 1500.7145 | 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):