ID: ALA4088524
PubChem CID: 137642520
Max Phase: Preclinical
Molecular Formula: C70H100N14O18S2
Molecular Weight: 1489.78
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)O)C(=O)N2
Standard InChI: InChI=1S/C70H100N14O18S2/c1-7-10-24-43-59(91)73-44(31-41-20-13-11-14-21-41)60(92)76-47(35-85)61(93)81-56(39(5)9-3)70(102)84-30-19-27-52(84)69(101)83-29-18-26-51(83)65(97)80-55(38(4)8-2)66(98)77-49-37-104-103-36-48(62(94)72-43)78-67(99)57(40(6)86)79-53(87)34-71-58(90)45(33-54(88)89)74-64(96)50-25-17-28-82(50)68(100)46(75-63(49)95)32-42-22-15-12-16-23-42/h11-16,20-23,38-40,43-52,55-57,85-86H,7-10,17-19,24-37H2,1-6H3,(H,71,90)(H,72,94)(H,73,91)(H,74,96)(H,75,95)(H,76,92)(H,77,98)(H,78,99)(H,79,87)(H,80,97)(H,81,93)(H,88,89)/t38-,39-,40+,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
Standard InChI Key: IFKDGZBHQPMMNC-TUWKVOSSSA-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: 1489.78 | Molecular Weight (Monoisotopic): 1488.6781 | 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):