ID: ALA4466144
Chembl Id: CHEMBL4466144
PubChem CID: 155531599
Max Phase: Preclinical
Molecular Formula: C75H126N26O15
Molecular Weight: 1632.00
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C75H126N26O15/c1-7-44(6)60(69(113)96-52(24-16-34-89-75(84)85)70(114)101-35-17-25-57(101)68(112)95-50(22-14-32-87-73(80)81)63(107)98-55(37-43(4)5)66(110)97-53(71(115)116)20-11-12-30-76)100-64(108)51(23-15-33-88-74(82)83)93-62(106)49(21-13-31-86-72(78)79)94-65(109)54(36-42(2)3)99-67(111)56(39-45-18-9-8-10-19-45)92-59(104)41-90-58(103)40-91-61(105)48(77)38-46-26-28-47(102)29-27-46/h8-10,18-19,26-29,42-44,48-57,60,102H,7,11-17,20-25,30-41,76-77H2,1-6H3,(H,90,103)(H,91,105)(H,92,104)(H,93,106)(H,94,109)(H,95,112)(H,96,113)(H,97,110)(H,98,107)(H,99,111)(H,100,108)(H,115,116)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t44-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,60-/m0/s1
Standard InChI Key: GREJKDCOHXDZOK-JTEWESMZSA-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1632.00 | Molecular Weight (Monoisotopic): 1630.9896 | 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. (2013) Combinatorial therapies for the treatment of neoplasias using the opioid growth factor receptor, |
Source(1):
