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ID: ALA4078089
Max Phase: Preclinical
Molecular Formula: C27H36N6
Molecular Weight: 444.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
Standard InChI: InChI=1S/C27H36N6/c1-22(2)32-17-15-31(16-18-32)14-6-7-23-8-10-24(11-9-23)20-33(21-27(3,4)5)26-12-13-29-25(19-28)30-26/h8-13,22H,14-18,20-21H2,1-5H3
Standard InChI Key: QLDSKZZPAMCGOO-UHFFFAOYSA-N
Associated Targets(Human)
CTSK Tchem Cathepsin K (3011 Activities)
GPR65 Tbio Psychosine receptor (13 Activities)
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GPR4 Tchem G-protein coupled receptor 4 (124 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: 444.63 | Molecular Weight (Monoisotopic): 444.3001 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.29 | 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: 8.29 | CX LogP: 5.72 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.37 |
References
| 1. Miltz W, Velcicky J, Dawson J, Littlewood-Evans A, Ludwig MG, Seuwen K, Feifel R, Oberhauser B, Meyer A, Gabriel D, Nash M, Loetscher P.. (2017) Design and synthesis of potent and orally active GPR4 antagonists with modulatory effects on nociception, inflammation, and angiogenesis., 25 (16): [PMID:28689977] [10.1016/j.bmc.2017.06.050] |
Source
Source(1):