ID: ALA4531752
PubChem CID: 155546575
Max Phase: Preclinical
Molecular Formula: C69H106N16O18S2
Molecular Weight: 1511.84
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]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C69H106N16O18S2/c1-6-37(3)55-64(99)78-46-35-104-105-36-47(79-59(94)43(20-13-25-73-69(71)72)75-53(90)33-74-58(93)41(32-54(91)92)30-52(89)48-21-14-26-83(48)66(101)42(31-51(46)88)29-40-17-9-8-10-18-40)62(97)82-57(39(5)87)65(100)76-44(19-11-12-24-70)60(95)77-45(34-86)61(96)81-56(38(4)7-2)68(103)85-28-16-23-50(85)67(102)84-27-15-22-49(84)63(98)80-55/h8-10,17-18,37-39,41-50,55-57,86-87H,6-7,11-16,19-36,70H2,1-5H3,(H,74,93)(H,75,90)(H,76,100)(H,77,95)(H,78,99)(H,79,94)(H,80,98)(H,81,96)(H,82,97)(H,91,92)(H4,71,72,73)/t37-,38-,39+,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,55-,56-,57-/m0/s1
Standard InChI Key: LFPDBGXKOYQLGM-BHJCXMGMSA-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: 1511.84 | Molecular Weight (Monoisotopic): 1510.7312 | 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. Tian S, Swedberg JE, Li CY, Craik DJ, de Veer SJ.. (2019) Iterative Optimization of the Cyclic Peptide SFTI-1 Yields Potent Inhibitors of Neutrophil Proteinase 3., 10 (8): [PMID:31413811] [10.1021/acsmedchemlett.9b00253] |
Source(1):