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ID: ALA1424492
Max Phase: Preclinical
Molecular Formula: C21H24FN5O4
Molecular Weight: 429.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C21H24FN5O4/c1-14(28)24-18(13-15-4-6-16(22)7-5-15)21(29)25-17-8-11-26(12-9-17)20-19(27(30)31)3-2-10-23-20/h2-7,10,17-18H,8-9,11-13H2,1H3,(H,24,28)(H,25,29)
Standard InChI Key: QIUXEISFJOAAMV-UHFFFAOYSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
GMNN Tbio Geminin (128009 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Giardia (1682 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: 429.45 | Molecular Weight (Monoisotopic): 429.1812 | AlogP: 1.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 3.07 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):