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ID: ALA1353116
Max Phase: Preclinical
Molecular Formula: C24H25FN2O4
Molecular Weight: 424.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1
Standard InChI: InChI=1S/C24H25FN2O4/c1-14-12-16-13-15(8-9-19(16)31-14)22(28)20-21(17-6-4-5-7-18(17)25)27(11-10-26(2)3)24(30)23(20)29/h4-9,13-14,21,29H,10-12H2,1-3H3
Standard InChI Key: YORFZOKUUKWPGU-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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Plasmodium falciparum (966862 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 424.47 | Molecular Weight (Monoisotopic): 424.1798 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: 7.76 | CX LogP: 2.58 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.72 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):