ID: ALA4083086
PubChem CID: 137646736
Max Phase: Preclinical
Molecular Formula: C63H94N16O19S2
Molecular Weight: 1443.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)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/C63H94N16O19S2/c1-7-30(3)47-58(93)71-39-28-99-100-29-40(72-59(94)49(32(5)81)73-46(85)26-66-51(86)36(24-44(64)83)67-56(91)41-17-12-20-77(41)61(96)37(25-45(65)84)69-54(39)89)55(90)76-50(33(6)82)60(95)68-35(23-34-15-10-9-11-16-34)52(87)70-38(27-80)53(88)75-48(31(4)8-2)63(98)79-22-14-19-43(79)62(97)78-21-13-18-42(78)57(92)74-47/h9-11,15-16,30-33,35-43,47-50,80-82H,7-8,12-14,17-29H2,1-6H3,(H2,64,83)(H2,65,84)(H,66,86)(H,67,91)(H,68,95)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)/t30-,31-,32+,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-,48-,49-,50-/m0/s1
Standard InChI Key: GIHZBWSNGQZROH-WWCMZVJQSA-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 |
|---|
| 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: 1443.67 | Molecular Weight (Monoisotopic): 1442.6323 | 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] |
| 2. Li CY, Yap K, Swedberg JE, Craik DJ, de Veer SJ.. (2020) Binding Loop Substitutions in the Cyclic Peptide SFTI-1 Generate Potent and Selective Chymase Inhibitors., 63 (2): [PMID:31855419] [10.1021/acs.jmedchem.9b01811] |
Source(1):