ID: ALA3623772
Chembl Id: CHEMBL3623772
PubChem CID: 122192763
Max Phase: Preclinical
Molecular Formula: C59H93N19O21S2
Molecular Weight: 1468.64
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Standard InChI: InChI=1S/C59H93N19O21S2/c1-5-26(2)43-53(94)71-34-24-100-101-25-35(72-54(95)44(27(3)80)73-41(84)22-65-46(87)31(20-39(60)82)68-51(92)36-11-7-17-76(36)57(98)32(21-40(61)83)69-49(34)90)50(91)75-45(28(4)81)55(96)66-29(10-6-16-64-59(62)63)47(88)70-33(23-79)48(89)67-30(14-15-42(85)86)56(97)78-19-9-13-38(78)58(99)77-18-8-12-37(77)52(93)74-43/h26-38,43-45,79-81H,5-25H2,1-4H3,(H2,60,82)(H2,61,83)(H,65,87)(H,66,96)(H,67,89)(H,68,92)(H,69,90)(H,70,88)(H,71,94)(H,72,95)(H,73,84)(H,74,93)(H,75,91)(H,85,86)(H4,62,63,64)/t26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,43-,44-,45-/m0/s1
Standard InChI Key: ZANVFDVQBHNWPA-MOUREGNFSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 1468.64 | Molecular Weight (Monoisotopic): 1467.6235 | 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. de Veer SJ, Wang CK, Harris JM, Craik DJ, Swedberg JE.. (2015) Improving the Selectivity of Engineered Protease Inhibitors: Optimizing the P2 Prime Residue Using a Versatile Cyclic Peptide Library., 58 (20): [PMID:26393374] [10.1021/acs.jmedchem.5b01148] |
Source(1):
