ID: ALA4558203
PubChem CID: 155557444
Max Phase: Preclinical
Molecular Formula: C72H107N23O18S2
Molecular Weight: 1646.93
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](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](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C72H107N23O18S2/c1-3-38(2)56-66(110)91-50-37-115-114-36-49(90-58(102)42(15-7-25-79-70(73)74)83-54(98)34-82-57(101)46(33-55(99)100)87-64(108)51-18-10-28-93(51)68(112)47(88-63(50)107)32-39-13-5-4-6-14-39)62(106)86-45(31-40-21-23-41(97)24-22-40)60(104)84-43(16-8-26-80-71(75)76)59(103)89-48(35-96)61(105)85-44(17-9-27-81-72(77)78)67(111)95-30-12-20-53(95)69(113)94-29-11-19-52(94)65(109)92-56/h4-6,13-14,21-24,38,42-53,56,96-97H,3,7-12,15-20,25-37H2,1-2H3,(H,82,101)(H,83,98)(H,84,104)(H,85,105)(H,86,106)(H,87,108)(H,88,107)(H,89,103)(H,90,102)(H,91,110)(H,92,109)(H,99,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-/m0/s1
Standard InChI Key: IAQPARVZNHGRHH-VGSYHKMQSA-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: Unknown | 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: 1646.93 | Molecular Weight (Monoisotopic): 1645.7606 | 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, Wu G, Mahatmanto T, Durek T, Caradoc-Davies TT, Whisstock JC, Law RHP, Craik DJ.. (2019) Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma., 62 (2): [PMID:30520638] [10.1021/acs.jmedchem.8b01139] |
Source(1):