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ID: ALA1720812
Max Phase: Preclinical
Molecular Formula: C23H20BrClN2O5
Molecular Weight: 519.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C
Standard InChI: InChI=1S/C23H20BrClN2O5/c1-3-31-20(28)18-16-11-32-17-8-7-12(24)9-15(17)19(16)27-22(30)26(21(29)23(18,27)2)14-6-4-5-13(25)10-14/h4-10,16,18-19H,3,11H2,1-2H3/t16-,18+,19+,23+/m1/s1
Standard InChI Key: VAQUCSXHVOLKIF-LDQAXMLRSA-N
Associated Targets(Human)
Geminin 128009 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
CAAX prenyl protease 2 349 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: 519.78 | Molecular Weight (Monoisotopic): 518.0244 | AlogP: 4.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):