ID: ALA4077874
PubChem CID: 137650976
Max Phase: Preclinical
Molecular Formula: C69H97N15O19S2
Molecular Weight: 1504.76
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](CCC(=O)O)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(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Standard InChI: InChI=1S/C69H97N15O19S2/c1-5-7-21-41-58(92)74-43(30-39-17-10-8-11-18-39)59(93)77-46(34-85)60(94)73-42(25-26-54(89)90)67(101)84-29-16-24-51(84)69(103)83-28-15-23-50(83)64(98)81-55(37(3)6-2)65(99)78-48-36-105-104-35-47(61(95)72-41)79-66(100)56(38(4)86)80-53(88)33-71-57(91)44(32-52(70)87)75-63(97)49-22-14-27-82(49)68(102)45(76-62(48)96)31-40-19-12-9-13-20-40/h8-13,17-20,37-38,41-51,55-56,85-86H,5-7,14-16,21-36H2,1-4H3,(H2,70,87)(H,71,91)(H,72,95)(H,73,94)(H,74,92)(H,75,97)(H,76,96)(H,77,93)(H,78,99)(H,79,100)(H,80,88)(H,81,98)(H,89,90)/t37-,38+,41?,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-/m0/s1
Standard InChI Key: XJSYOUCCGOVDMT-RUPHBNGTSA-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: 1504.76 | Molecular Weight (Monoisotopic): 1503.6527 | 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):