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ID: ALA3731472
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N4O2
Molecular Weight: 415.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
Standard InChI: InChI=1S/C20H16Cl2N4O2/c21-18-11-23-12-19(22)17(18)10-25-26-20(27)13-24-14-5-4-8-16(9-14)28-15-6-2-1-3-7-15/h1-12,24H,13H2,(H,26,27)/b25-10+
Standard InChI Key: PDXVRCZNPFLZJP-KIBLKLHPSA-N
Associated Targets(Human)
GRK6 Tchem G protein-coupled receptor kinase 6 (1545 Activities)
GRK5 Tchem G protein-coupled receptor kinase 5 (1126 Activities)
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GRK3 Tchem Beta-adrenergic receptor kinase 2 (257 Activities)
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GRK2 Tchem G-protein coupled receptor kinase 2 (1019 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: 415.28 | Molecular Weight (Monoisotopic): 414.0650 | AlogP: 4.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 1.63 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.70 |
References
| 1. (2007) Hydrazide compounds, |
Source
Source(1):