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ID: ALA3213084
Max Phase: Preclinical
Molecular Formula: C17H12Cl2FN5O
Molecular Weight: 392.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(/N=C/c1ccncc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
Standard InChI: InChI=1S/C17H12Cl2FN5O/c1-24(22-9-11-4-6-21-7-5-11)15-10-23-25(17(26)16(15)19)12-2-3-14(20)13(18)8-12/h2-10H,1H3/b22-9+
Standard InChI Key: HLTRHUASOUXSAY-LSFURLLWSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 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: 392.22 | Molecular Weight (Monoisotopic): 391.0403 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.26 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):