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ID: ALA5180504
Max Phase: Preclinical
Molecular Formula: C22H29F6N7O5S
Molecular Weight: 389.53
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H27N7OS.2C2HF3O2/c1-12-5-7-14(8-6-12)10-13(2)11-22-18(26)23-16(19)21-9-3-4-15-24-25-17(20)27-15;2*3-2(4,5)1(6)7/h5-8,13H,3-4,9-11H2,1-2H3,(H2,20,25)(H4,19,21,22,23,26);2*(H,6,7)
Standard InChI Key: WSLRCNVNYUERND-UHFFFAOYSA-N
Associated Targets(Human)
HRH1 Tclin Histamine H1 receptor (7573 Activities)
HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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Associated Targets(non-human)
HRH2 Histamine H2 receptor (1693 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 389.53 | Molecular Weight (Monoisotopic): 389.1998 | AlogP: 1.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.31 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.79 | CX Basic pKa: 9.43 | CX LogP: 1.76 | CX LogD: 0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: -1.12 |
References
| 1. Tropmann K, Bresinsky M, Forster L, Mönnich D, Buschauer A, Wittmann HJ, Hübner H, Gmeiner P, Pockes S, Strasser A.. (2021) Abolishing Dopamine D2long/D3 Receptor Affinity of Subtype-Selective Carbamoylguanidine-Type Histamine H2 Receptor Agonists., 64 (12.0): [PMID:34110814] [10.1021/acs.jmedchem.1c00692] |
Source
Source(1):