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ID: ALA5082120
Max Phase: Preclinical
Molecular Formula: C17H14BrFO3
Molecular Weight: 365.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(F)cc2)c(OC)cc1Br
Standard InChI: InChI=1S/C17H14BrFO3/c1-21-16-10-14(18)17(22-2)9-12(16)5-8-15(20)11-3-6-13(19)7-4-11/h3-10H,1-2H3/b8-5+
Standard InChI Key: ZXMIFRJYIRYWTC-VMPITWQZSA-N
Associated Targets(Human)
THP-1 11052 Activities
NACHT, LRR and PYD domains-containing protein 3 908 Activities
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NLR family CARD domain-containing protein 4 8 Activities
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Interferon-inducible protein AIM2 13 Activities
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Associated Targets(non-human)
Spleen 906 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: 365.20 | Molecular Weight (Monoisotopic): 364.0110 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -0.50 |
References
| 1. Zhang R, Hong F, Zhao M, Cai X, Jiang X, Ye N, Su K, Li N, Tang M, Ma X, Ni H, Wang L, Wan L, Chen L, Wu W, Ye H.. (2022) New Highly Potent NLRP3 Inhibitors: Furanochalcone Velutone F Analogues., 13 (4.0): [PMID:35450356] [10.1021/acsmedchemlett.1c00597] |
Source
Source(1):