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ID: ALA4457540
Max Phase: Preclinical
Molecular Formula: C23H24O4
Molecular Weight: 364.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
Standard InChI: InChI=1S/C23H24O4/c1-17(2)8-12-20-13-9-19(10-14-22(24)25)16-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
Standard InChI Key: ZDAFNOSGSMUQEY-GXDHUFHOSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
Aldo-keto reductase family 1 member C2 639 Activities
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HL-60 67320 Activities
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KG-1a 249 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: 364.44 | Molecular Weight (Monoisotopic): 364.1675 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 0.74 |
References
| 1. Verma K, Zang T, Penning TM, Trippier PC.. (2019) Potent and Highly Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Act as Chemotherapeutic Potentiators in Acute Myeloid Leukemia and T-Cell Acute Lymphoblastic Leukemia., 62 (7): [PMID:30836001] [10.1021/acs.jmedchem.9b00090] |
| 2. Verma K, Zang T, Gupta N, Penning TM, Trippier PC.. (2016) Selective AKR1C3 Inhibitors Potentiate Chemotherapeutic Activity in Multiple Acute Myeloid Leukemia (AML) Cell Lines., 7 (8): [PMID:27563402] [10.1021/acsmedchemlett.6b00163] |
Source
Source(1):