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ID: ALA1328859
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N3O3
Molecular Weight: 394.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C18H17Cl2N3O3/c19-13-3-6-16(15(20)11-13)22-18(25)21-14-4-1-12(2-5-14)17(24)23-7-9-26-10-8-23/h1-6,11H,7-10H2,(H2,21,22,25)
Standard InChI Key: VIXBROSTENDPPA-UHFFFAOYSA-N
Associated Targets(Human)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 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
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Properties
| Molecular Weight: 394.26 | Molecular Weight (Monoisotopic): 393.0647 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -2.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):