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ID: ALA3719157
Max Phase: Preclinical
Molecular Formula: C17H18N4OS
Molecular Weight: 326.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccnc2[nH]c(-c3cccs3)cc12)C1CCCNC1
Standard InChI: InChI=1S/C17H18N4OS/c22-17(11-3-1-6-18-10-11)21-13-5-7-19-16-12(13)9-14(20-16)15-4-2-8-23-15/h2,4-5,7-9,11,18H,1,3,6,10H2,(H2,19,20,21,22)
Standard InChI Key: RQBKWXPJHKWJGO-UHFFFAOYSA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
T47D 39041 Activities
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HT1197 222 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: 326.43 | Molecular Weight (Monoisotopic): 326.1201 | AlogP: 3.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.81 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: 9.51 | CX LogP: 2.06 | CX LogD: -0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.55 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):