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ID: ALA4550496
Chembl Id: CHEMBL4550496
PubChem CID: 155555180
Max Phase: Preclinical
Molecular Formula: C24H16Cl2FNO5S
Molecular Weight: 520.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1c(-c2ccc(Cl)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
Standard InChI: InChI=1S/C24H16Cl2FNO5S/c1-33-23-16-5-3-2-4-15(16)22(12-17(23)13-6-8-19(25)20(26)10-13)34(31,32)28-14-7-9-21(27)18(11-14)24(29)30/h2-12,28H,1H3,(H,29,30)
Standard InChI Key: WYGKWLHNSMGEAG-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 520.37 | Molecular Weight (Monoisotopic): 519.0110 | AlogP: 6.46 | #Rotatable Bonds: 6 |
Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.18 | CX Basic pKa: ┄ | CX LogP: 5.95 | CX LogD: 2.38 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.09 |
1. He Y, Dou H, Gao D, Wang T, Zhang M, Wang H, Li Y.. (2019) Identification of new dual FABP4/5 inhibitors based on a naphthalene-1-sulfonamide FABP4 inhibitor., 27 (19): [PMID:31420256] [10.1016/j.bmc.2019.07.031] |
Source(1):