ID: ALA4095237
PubChem CID: 137652632
Max Phase: Preclinical
Molecular Formula: C60H96N16O19S2
Molecular Weight: 1409.66
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](CC(C)C)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/C60H96N16O19S2/c1-9-28(5)44-55(90)68-36-25-96-97-26-37(69-56(91)46(30(7)78)70-43(82)23-63-48(83)33(21-41(61)80)64-53(88)38-14-11-17-74(38)58(93)34(22-42(62)81)66-51(36)86)52(87)73-47(31(8)79)57(92)65-32(20-27(3)4)49(84)67-35(24-77)50(85)72-45(29(6)10-2)60(95)76-19-13-16-40(76)59(94)75-18-12-15-39(75)54(89)71-44/h27-40,44-47,77-79H,9-26H2,1-8H3,(H2,61,80)(H2,62,81)(H,63,83)(H,64,88)(H,65,92)(H,66,86)(H,67,84)(H,68,90)(H,69,91)(H,70,82)(H,71,89)(H,72,85)(H,73,87)/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,44-,45-,46-,47-/m0/s1
Standard InChI Key: WENKWILGANDPAY-PMHOUCLDSA-N
Molfile:
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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: 1409.66 | Molecular Weight (Monoisotopic): 1408.6479 | 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):