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ID: ALA1714965
Max Phase: Preclinical
Molecular Formula: C21H20N2O5
Molecular Weight: 380.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)COC(=O)c2cc(O)nc3ccccc23)cc1
Standard InChI: InChI=1S/C21H20N2O5/c1-27-15-8-6-14(7-9-15)10-11-22-20(25)13-28-21(26)17-12-19(24)23-18-5-3-2-4-16(17)18/h2-9,12H,10-11,13H2,1H3,(H,22,25)(H,23,24)
Standard InChI Key: AMSIWSALKGPEIT-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
DNA polymerase iota 116820 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 380.40 | Molecular Weight (Monoisotopic): 380.1372 | AlogP: 2.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 0.27 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):