ID: ALA4483688
PubChem CID: 155540636
Max Phase: Preclinical
Molecular Formula: C72H107N21O18S2
Molecular Weight: 1618.91
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](CCCCN)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/C72H107N21O18S2/c1-3-39(2)57-67(108)89-51-38-113-112-37-50(88-59(100)43(17-9-27-78-71(74)75)81-55(96)35-80-58(99)47(34-56(97)98)85-65(106)52-19-11-29-91(52)69(110)48(86-64(51)105)33-40-14-5-4-6-15-40)63(104)84-46(32-41-22-24-42(95)25-23-41)61(102)82-44(18-10-28-79-72(76)77)60(101)87-49(36-94)62(103)83-45(16-7-8-26-73)68(109)93-31-13-21-54(93)70(111)92-30-12-20-53(92)66(107)90-57/h4-6,14-15,22-25,39,43-54,57,94-95H,3,7-13,16-21,26-38,73H2,1-2H3,(H,80,99)(H,81,96)(H,82,102)(H,83,103)(H,84,104)(H,85,106)(H,86,105)(H,87,101)(H,88,100)(H,89,108)(H,90,107)(H,97,98)(H4,74,75,78)(H4,76,77,79)/t39-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1
Standard InChI Key: IEHAXYPRJGPHPQ-UFUSHNEESA-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: 1618.91 | Molecular Weight (Monoisotopic): 1617.7544 | 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):