ID: ALA4097952
PubChem CID: 137662261
Max Phase: Preclinical
Molecular Formula: C79H103N15O17S2
Molecular Weight: 1598.92
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(Cc3ccc(-c4ccccc4)cc3)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/C79H103N15O17S2/c1-5-7-26-52-68(100)83-53(37-47-20-11-8-12-21-47)69(101)87-57(42-95)70(102)85-56(39-49-30-32-51(33-31-49)50-24-15-10-16-25-50)78(110)94-36-19-29-62(94)79(111)93-35-18-28-61(93)74(106)91-65(45(3)6-2)75(107)88-59-44-113-112-43-58(71(103)82-52)89-76(108)66(46(4)96)90-64(98)41-81-67(99)54(40-63(80)97)84-73(105)60-27-17-34-92(60)77(109)55(86-72(59)104)38-48-22-13-9-14-23-48/h8-16,20-25,30-33,45-46,52-62,65-66,95-96H,5-7,17-19,26-29,34-44H2,1-4H3,(H2,80,97)(H,81,99)(H,82,103)(H,83,100)(H,84,105)(H,85,102)(H,86,104)(H,87,101)(H,88,107)(H,89,108)(H,90,98)(H,91,106)/t45-,46+,52?,53-,54-,55-,56?,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
Standard InChI Key: DQNHCMZBSBGSHL-WHWPOIBTSA-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: 1598.92 | Molecular Weight (Monoisotopic): 1597.7098 | 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):