ID: ALA4436741
PubChem CID: 155512045
Max Phase: Preclinical
Molecular Formula: C82H126N24O18
Molecular Weight: 1736.06
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
Standard InChI: InChI=1S/C82H126N24O18/c1-45(2)39-61(73(117)97-59(17-11-37-95-81(89)90)71(115)105-65(77(121)123-5)43-49-23-31-53(109)32-24-49)103-69(113)57(15-9-35-93-79(85)86)99-75(119)63(41-47-19-27-51(107)28-20-47)101-67(111)55(83)13-7-8-14-56(84)68(112)102-64(42-48-21-29-52(108)30-22-48)76(120)100-58(16-10-36-94-80(87)88)70(114)104-62(40-46(3)4)74(118)98-60(18-12-38-96-82(91)92)72(116)106-66(78(122)124-6)44-50-25-33-54(110)34-26-50/h19-34,45-46,55-66,107-110H,7-18,35-44,83-84H2,1-6H3,(H,97,117)(H,98,118)(H,99,119)(H,100,120)(H,101,111)(H,102,112)(H,103,113)(H,104,114)(H,105,115)(H,106,116)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
Standard InChI Key: ZDBKONQEXRKGLS-NPVFWKKLSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 1736.06 | Molecular Weight (Monoisotopic): 1734.9682 | 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. Liu M, Mountford SJ, Richardson RR, Groenen M, Holliday ND, Thompson PE.. (2016) Optically Pure, Structural, and Fluorescent Analogues of a Dimeric Y4 Receptor Agonist Derived by an Olefin Metathesis Approach., 59 (13): [PMID:27295337] [10.1021/acs.jmedchem.6b00310] |
Source(1):