| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4449649
Max Phase: Preclinical
Molecular Formula: C23H26N4O2
Molecular Weight: 390.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn2ccnc2)cc1
Standard InChI: InChI=1S/C23H26N4O2/c1-18-7-9-20(10-8-18)16-22(28)26-21(15-19-5-3-2-4-6-19)23(29)25-12-14-27-13-11-24-17-27/h2-11,13,17,21H,12,14-16H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1
Standard InChI Key: IWYDHAWGEGGNJR-NRFANRHFSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B p65 subunit 627 Activities
HK-2 249 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 390.49 | Molecular Weight (Monoisotopic): 390.2056 | AlogP: 2.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 6.78 | CX LogP: 2.57 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
References
| 1. Yao S, Wei B, Yu M, Meng X, He M, Yao R.. (2019) Design, synthesis and evaluation of PD176252 analogues for ameliorating cisplatin-induced nephrotoxicity., 10 (5): [PMID:31191866] [10.1039/C8MD00632F] |
Source
Source(1):