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ID: ALA4762935
Max Phase: Preclinical
Molecular Formula: C53H63N9O13
Molecular Weight: 1034.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C53H63N9O13/c63-45-14-13-44(49(66)58-45)62-51(68)42-7-4-8-43(47(42)52(62)69)54-18-26-71-28-30-73-32-34-74-33-31-72-29-27-70-25-17-46(64)60-21-23-61(24-22-60)50(67)37-15-19-59(20-16-37)40-11-9-39(10-12-40)57-48(65)38-35-55-53(56-36-38)75-41-5-2-1-3-6-41/h1-12,35-37,44,54H,13-34H2,(H,57,65)(H,58,63,66)
Standard InChI Key: VAAKJPHNXBEVBP-UHFFFAOYSA-N
Associated Targets(Human)
Hematopoietic prostaglandin D synthase 658 Activities
Cereblon/Hematopoietic prostaglandin D synthase 53 Activities
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Cereblon/Cyclin B1 2 Activities
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Baculoviral IAP repeat-containing protein 2/Aldo-keto reductase family 1 member B1 1 Activities
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Baculoviral IAP repeat-containing protein 2/Prostaglandin E synthase 1 Activities
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Molecule Features
| 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 |
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: 1034.14 | Molecular Weight (Monoisotopic): 1033.4545 | 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: |
References
| 1. Yokoo H,Shibata N,Naganuma M,Murakami Y,Fujii K,Ito T,Aritake K,Naito M,Demizu Y. (2021) Development of a Hematopoietic Prostaglandin D Synthase-Degradation Inducer., 12 (2): [PMID:33603969] [10.1021/acsmedchemlett.0c00605] |
Source
Source(1):