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ID: ALA1270522
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O2S
Molecular Weight: 388.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccnc(NCCc2ccccc2)n1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H17ClN4O2S/c19-15-6-8-16(9-7-15)26(24,25)23-17-11-13-21-18(22-17)20-12-10-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H2,20,21,22,23)
Standard InChI Key: YRWUHKDGIZFJAY-UHFFFAOYSA-N
Associated Targets(Human)
CaM kinase IV 2116 Activities
Myosin light chain kinase, smooth muscle 1267 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase AKT 9192 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: 388.88 | Molecular Weight (Monoisotopic): 388.0761 | AlogP: 3.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: 5.04 | CX LogP: 3.74 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.58 |
References
| 1. Asano S, Komiya M, Koike N, Koga E, Nakatani S, Isobe Y.. (2010) 5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidines as novel class of potent and highly selective CaMKII inhibitors., 20 (22): [PMID:20875738] [10.1016/j.bmcl.2010.09.005] |
Source
Source(1):