ID: ALA262475
Chembl Id: CHEMBL262475
PubChem CID: 44274421
Max Phase: Preclinical
Molecular Formula: C61H91N21O22S4
Molecular Weight: 1598.79
Molecule Type: Protein
Associated Items:
Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
Standard InChI: InChI=1S/C61H91N21O22S4/c1-25(70-58(101)40(22-107)80-50(93)27(3)71-60(103)42-5-4-12-82(42)61(104)37(14-29-18-67-24-68-29)77-57(100)38(19-83)78-59(102)41(23-108)81-51(94)31(62)20-105)48(91)69-26(2)49(92)73-34(15-44(64)86)55(98)75-35(16-45(65)87)54(97)72-32(10-11-43(63)85)52(95)76-36(17-46(88)89)56(99)74-33(13-28-6-8-30(84)9-7-28)53(96)79-39(21-106)47(66)90/h6-9,18,24-27,31-42,83-84,105-108H,4-5,10-17,19-23,62H2,1-3H3,(H2,63,85)(H2,64,86)(H2,65,87)(H2,66,90)(H,67,68)(H,69,91)(H,70,101)(H,71,103)(H,72,97)(H,73,92)(H,74,99)(H,75,98)(H,76,95)(H,77,100)(H,78,102)(H,79,96)(H,80,93)(H,81,94)(H,88,89)/t25-,26-,27-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+/m0/s1
Standard InChI Key: AILIMXLQDAOMKD-RYWOIVIGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 1598.79 | Molecular Weight (Monoisotopic): 1597.5530 | 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. Loughnan ML, Nicke A, Jones A, Adams DJ, Alewood PF, Lewis RJ.. (2004) Chemical and functional identification and characterization of novel sulfated alpha-conotoxins from the cone snail Conus anemone., 47 (5): [PMID:14971903] [10.1021/jm031010o] |
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