ID: ALA5220820
Chembl Id: CHEMBL5220820
PubChem CID: 168299877
Max Phase: Preclinical
Molecular Formula: C61H96N24O19S2
Molecular Weight: 1533.72
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C/C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
Standard InChI: InChI=1S/C61H96N24O19S2/c62-26-44(88)74-41-28-105-106-29-42-54(99)78-35(12-5-22-73-61(69)104)48(93)81-38(24-30-15-17-31(87)18-16-30)51(96)76-34(10-3-19-70-58(63)64)46(91)75-32(47(92)80-37(57(102)103)13-6-21-72-60(67)68)8-1-2-9-33(77-53(41)98)49(94)83-40(27-86)52(97)82-39(25-45(89)90)56(101)85-23-7-14-43(85)55(100)79-36(50(95)84-42)11-4-20-71-59(65)66/h1-2,15-18,32-43,86-87H,3-14,19-29,62H2,(H,74,88)(H,75,91)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,92)(H,81,93)(H,82,97)(H,83,94)(H,84,95)(H,89,90)(H,102,103)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)(H3,69,73,104)/b2-1+/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
Standard InChI Key: RZDAICIZSGDUTL-OEGYHRNRSA-N
| 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: | 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: 1533.72 | Molecular Weight (Monoisotopic): 1532.6725 | 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. Gajewiak J, Christensen SB, Dowell C, Hararah F, Fisher F, Huynh PN, Olivera BM, McIntosh JM.. (2021) Selective Penicillamine Substitution Enables Development of a Potent Analgesic Peptide that Acts through a Non-Opioid-Based Mechanism., 64 (13.0): [PMID:34142837] [10.1021/acs.jmedchem.1c00512] |
Source(1):
