| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2048499
Max Phase: Preclinical
Molecular Formula: C44H64N4O10
Molecular Weight: 809.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\OCC(=O)NCCOCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
Standard InChI: InChI=1S/C44H64N4O10/c1-30(2)26-38(47-42(53)41(52)36(45)28-34-14-9-8-10-15-34)43(54)57-25-24-56-23-22-55-21-20-46-39(49)29-58-48-37-18-19-44(6,7)35(33(37)5)17-16-31(3)12-11-13-32(4)27-40(50)51/h8-17,27,30,36,38,41,52H,18-26,28-29,45H2,1-7H3,(H,46,49)(H,47,53)(H,50,51)/b13-11+,17-16+,31-12+,32-27+,48-37+/t36-,38+,41+/m1/s1
Standard InChI Key: LJDTZKKSXVIAPQ-FATAJGLMSA-N
Associated Targets(Human)
IMR-32 1082 Activities
HT-1080 3966 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Baculoviral IAP repeat-containing protein 2 984 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Complex of retinoic acid binding (CRABPII) and inhibitor of apoptosis (cIAP1) proteins 18 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 809.01 | Molecular Weight (Monoisotopic): 808.4622 | AlogP: 4.74 | #Rotatable Bonds: 25 |
| Polar Surface Area: 208.10 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.76 | CX Basic pKa: 8.35 | CX LogP: 2.41 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.49 |
References
| 1. Itoh Y, Ishikawa M, Kitaguchi R, Okuhira K, Naito M, Hashimoto Y.. (2012) Double protein knockdown of cIAP1 and CRABP-II using a hybrid molecule consisting of ATRA and IAPs antagonist., 22 (13): [PMID:22658364] [10.1016/j.bmcl.2012.04.134] |
| 2. Itoh Y, Kitaguchi R, Ishikawa M, Naito M, Hashimoto Y.. (2011) Design, synthesis and biological evaluation of nuclear receptor-degradation inducers., 19 (22): [PMID:22014751] [10.1016/j.bmc.2011.09.041] |
| 3. Itoh Y, Ishikawa M, Kitaguchi R, Sato S, Naito M, Hashimoto Y.. (2011) Development of target protein-selective degradation inducer for protein knockdown., 19 (10): [PMID:21515062] [10.1016/j.bmc.2011.03.057] |
| 4. Ma Z, Ji Y, Yu Y, Liang D.. (2021) Specific non-genetic IAP-based protein erasers (SNIPERs) as a potential therapeutic strategy., 216 [PMID:33652355] [10.1016/j.ejmech.2021.113247] |
Source
Source(1):