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ID: ALA3103035
Max Phase: Preclinical
Molecular Formula: C20H18F3N3O
Molecular Weight: 373.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1)N1CCCCC1
Standard InChI: InChI=1S/C20H18F3N3O/c21-20(22,23)15-5-4-6-16(12-15)26-13-24-17-11-14(7-8-18(17)26)19(27)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2
Standard InChI Key: JKFSLVDEDNJILV-UHFFFAOYSA-N
Associated Targets(Human)
LNCaP (8286 Activities)
A549 (127892 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HSD17B4 Tbio Peroxisomal multifunctional enzyme type 2 (123 Activities)
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LDHB Tchem L-lactate dehydrogenase B chain (463 Activities)
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LDHA Tchem L-lactate dehydrogenase A chain (1573 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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Associated Targets(non-human)
GAPDH Glyceraldehyde-3-phosphate dehydrogenase (59 Activities)
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Liver microsome (4459 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: 373.38 | Molecular Weight (Monoisotopic): 373.1402 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.98 |
References
| 1. Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.. (2014) Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors., 24 (2): [PMID:24360556] [10.1016/j.bmcl.2013.11.081] |
| 2. PubChem BioAssay data set, |
Source
Source(2):