ID: ALA4794546
Chembl Id: CHEMBL4794546
PubChem CID: 162673667
Max Phase: Preclinical
Molecular Formula: C103H147N25O30
Molecular Weight: 2215.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O
Standard InChI: InChI=1S/C103H147N25O30/c1-7-54(6)86(101(156)117-66(12-10-40-112-103(110)111)87(142)120-72(43-55-13-23-60(130)24-14-55)93(148)114-65(11-8-9-39-104)88(143)127-79(51-129)100(155)126-78(102(157)158)49-83(109)138)128-99(154)71(42-53(4)5)119-94(149)73(44-56-15-25-61(131)26-16-56)122-91(146)69(34-37-81(107)136)116-98(153)77(48-82(108)137)125-97(152)75(46-58-19-29-63(133)30-20-58)123-90(145)68(33-36-80(106)135)115-92(147)70(41-52(2)3)118-95(150)76(47-59-21-31-64(134)32-22-59)124-96(151)74(45-57-17-27-62(132)28-18-57)121-89(144)67(35-38-85(140)141)113-84(139)50-105/h13-32,52-54,65-79,86,129-134H,7-12,33-51,104-105H2,1-6H3,(H2,106,135)(H2,107,136)(H2,108,137)(H2,109,138)(H,113,139)(H,114,148)(H,115,147)(H,116,153)(H,117,156)(H,118,150)(H,119,149)(H,120,142)(H,121,144)(H,122,146)(H,123,145)(H,124,151)(H,125,152)(H,126,155)(H,127,143)(H,128,154)(H,140,141)(H,157,158)(H4,110,111,112)/t54-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75-,76+,77-,78-,79-,86-/m0/s1
Standard InChI Key: BZFDQVMAAFZEFS-SFAXGIHESA-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: 2215.45 | Molecular Weight (Monoisotopic): 2214.0746 | 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. Turner, Ashlin, Kaas, Quentin, Craik, David J.. (2020) Hormone-like conopeptides - new tools for pharmaceutical design, 11 (11): [PMID:34095838] [10.1039/d0md00173b] |
Source(1):
