ID: ALA4793294
Chembl Id: CHEMBL4793294
Cas Number: 427-78-1
PubChem CID: 12309548
Max Phase: Preclinical
Molecular Formula: C18H20O3
Molecular Weight: 284.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3
Standard InChI: InChI=1S/C18H20O3/c1-10-4-3-5-11-12-6-7-17(2)9-18(12,8-13(17)19)15(14(10)11)16(20)21/h3-5,12,15H,6-9H2,1-2H3,(H,20,21)/t12-,15-,17+,18-/m1/s1
Standard InChI Key: ASZCVNVMQXNJGH-ZYRRHWMLSA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 284.36 | Molecular Weight (Monoisotopic): 284.1412 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.39 | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: 2.15 |
| 1. Annand JR,Henderson AR,Cole KS,Maurais AJ,Becerra J,Liu Y,Weerapana E,Koehler AN,Mapp AK,Schindler CS. (2020) Gibberellin JRA-003: A Selective Inhibitor of Nuclear Translocation of IKKα., 11 (10): [PMID:33062173] [10.1021/acsmedchemlett.9b00613] |
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