ID: ALA4546815
PubChem CID: 155552500
Max Phase: Preclinical
Molecular Formula: C73H96N14O20S2
Molecular Weight: 1553.78
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](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)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](Cc1ccccc1)C(=O)N2
Standard InChI: InChI=1S/C73H96N14O20S2/c1-5-39(3)59-70(104)82-52-38-109-108-37-51(81-62(96)45(30-41-16-9-7-10-17-41)75-56(90)35-74-61(95)47(33-57(91)92)78-68(102)53-20-13-27-85(53)71(105)49(79-67(52)101)32-42-18-11-8-12-19-42)66(100)77-48(34-58(93)94)64(98)76-46(31-43-23-25-44(89)26-24-43)63(97)80-50(36-88)65(99)84-60(40(4)6-2)73(107)87-29-15-22-55(87)72(106)86-28-14-21-54(86)69(103)83-59/h7-12,16-19,23-26,39-40,45-55,59-60,88-89H,5-6,13-15,20-22,27-38H2,1-4H3,(H,74,95)(H,75,90)(H,76,98)(H,77,100)(H,78,102)(H,79,101)(H,80,97)(H,81,96)(H,82,104)(H,83,103)(H,84,99)(H,91,92)(H,93,94)/t39-,40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1
Standard InChI Key: VZYJWEAYQYFXEV-YJWARTHSSA-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: 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: 1553.78 | Molecular Weight (Monoisotopic): 1552.6367 | 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):