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ID: ALA2144669
Max Phase: Preclinical
Molecular Formula: C16H21N5
Molecular Weight: 283.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cccc(-c2ccc(N3CCN(C)CC3)nc2)n1
Standard InChI: InChI=1S/C16H21N5/c1-17-15-5-3-4-14(19-15)13-6-7-16(18-12-13)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H,17,19)
Standard InChI Key: JGPSYJOBZFFPSE-UHFFFAOYSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
Associated Targets(non-human)
Fructose-bisphosphate aldolase 188 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: 283.38 | Molecular Weight (Monoisotopic): 283.1797 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.49 | CX LogP: 2.19 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):