ID: ALA4593335
PubChem CID: 155568853
Max Phase: Preclinical
Molecular Formula: C70H99N15O19S2
Molecular Weight: 1518.78
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
Standard InChI: InChI=1S/C70H99N15O19S2/c1-6-9-18-42-59(93)79-48-35-105-106-36-49(64(98)77-46(30-39-16-11-10-12-17-39)68(102)83-26-13-19-50(83)65(99)76-45(32-55(90)91)58(92)72-33-54(89)73-42)80-67(101)56(37(4)7-2)81-66(100)51-20-14-27-84(51)69(103)52-21-15-28-85(52)70(104)57(38(5)8-3)82-62(96)47(34-86)78-60(94)43(29-40-22-24-41(87)25-23-40)74-61(95)44(31-53(71)88)75-63(48)97/h10-12,16-17,22-25,37-38,42-52,56-57,86-87H,6-9,13-15,18-21,26-36H2,1-5H3,(H2,71,88)(H,72,92)(H,73,89)(H,74,95)(H,75,97)(H,76,99)(H,77,98)(H,78,94)(H,79,93)(H,80,101)(H,81,100)(H,82,96)(H,90,91)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
Standard InChI Key: MCPATVGLCWOMLZ-RKCRLKBVSA-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: 1518.78 | Molecular Weight (Monoisotopic): 1517.6683 | 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. 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):