ID: ALA2371201
Chembl Id: CHEMBL2371201
PubChem CID: 73347062
Max Phase: Preclinical
Molecular Formula: C84H137N31O30S4
Molecular Weight: 2189.48
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
Standard InChI: InChI=1S/C84H137N31O30S4/c1-8-35(6)59(88)76(137)100-40(12-9-15-95-83(90)91)64(125)102-45(24-58(121)122)68(129)101-43(20-39(81(142)143)82(144)145)66(127)110-52(31-149)73(134)111-51(30-148)72(133)107-48(27-116)70(131)106-46(22-56(86)119)79(140)114-17-11-14-53(114)74(135)98-36(7)63(124)109-50(29-147)71(132)99-41(13-10-16-96-84(92)93)65(126)112-60(33(2)3)77(138)104-44(21-55(85)118)67(128)105-47(23-57(87)120)80(141)115-26-38(117)19-54(115)75(136)103-42(18-37-25-94-32-97-37)69(130)113-61(34(4)5)78(139)108-49(28-146)62(89)123/h25,32-36,38-54,59-61,116-117,146-149H,8-24,26-31,88H2,1-7H3,(H2,85,118)(H2,86,119)(H2,87,120)(H2,89,123)(H,94,97)(H,98,135)(H,99,132)(H,100,137)(H,101,129)(H,102,125)(H,103,136)(H,104,138)(H,105,128)(H,106,131)(H,107,133)(H,108,139)(H,109,124)(H,110,127)(H,111,134)(H,112,126)(H,113,130)(H,121,122)(H,142,143)(H,144,145)(H4,90,91,95)(H4,92,93,96)/t35-,36-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-,60-,61-/m0/s1
Standard InChI Key: GURAXNRAUXZTKW-IMQUYOPSSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2189.48 | Molecular Weight (Monoisotopic): 2187.9030 | 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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