ID: ALA4567033
Chembl Id: CHEMBL4567033
PubChem CID: 155543965
Max Phase: Preclinical
Molecular Formula: C100H172N38O32S4
Molecular Weight: 2546.98
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
Standard InChI: InChI=1S/C100H172N38O32S4/c1-46(76(108)149)118-77(150)47(2)120-89(162)64-42-171-174-45-67-92(165)135-75(49(4)139)97(170)138-41-52(142)36-70(138)96(169)137-40-51(141)35-69(137)94(167)126-56(19-7-11-29-103)81(154)122-54(17-5-9-27-101)80(153)119-48(3)78(151)121-55(18-6-10-28-102)83(156)130-63(38-74(147)148)87(160)124-57(21-14-32-116-99(111)112)82(155)125-59(23-25-71(106)143)86(159)132-65(43-172-173-44-66(91(164)134-67)133-88(161)62(37-73(145)146)129-79(152)53(105)16-13-31-115-98(109)110)90(163)128-61(20-8-12-30-104)95(168)136-39-50(140)34-68(136)93(166)127-60(24-26-72(107)144)85(158)123-58(84(157)131-64)22-15-33-117-100(113)114/h46-70,75,139-142H,5-45,101-105H2,1-4H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,150)(H,119,153)(H,120,162)(H,121,151)(H,122,154)(H,123,158)(H,124,160)(H,125,155)(H,126,167)(H,127,166)(H,128,163)(H,129,152)(H,130,156)(H,131,157)(H,132,159)(H,133,161)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1
Standard InChI Key: RFJZQQAYPMPIRL-HHYQUAHVSA-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: 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: 2546.98 | Molecular Weight (Monoisotopic): 2545.1883 | 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. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S.. (2020) Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA., 63 (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409] |
Source(1):
