| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5218639
Max Phase: Preclinical
Molecular Formula: C18H20FN5O3S2
Molecular Weight: 437.52
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3scnc3c2)[C@@H](F)C1
Standard InChI: InChI=1S/C18H20FN5O3S2/c1-11-17(9-23(2)22-11)29(26,27)24-6-5-13(14(19)8-24)18(25)21-12-3-4-16-15(7-12)20-10-28-16/h3-4,7,9-10,13-14H,5-6,8H2,1-2H3,(H,21,25)/t13-,14-/m0/s1
Standard InChI Key: IZSBBIJSWKIHSQ-KBPBESRZSA-N
Associated Targets(Human)
CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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Associated Targets(non-human)
Chrm5 Muscarinic acetylcholine receptor M5 (132 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 437.52 | Molecular Weight (Monoisotopic): 437.0992 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 2.35 | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -2.33 |
References
| 1. Capstick RA, Whomble D, Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Chang S, Blobaum AL, Niswender CM, Conn PJ, Jones CK, Lindsley CW, Han C.. (2022) Discovery of a potent M5 antagonist with improved clearance profile. Part 1: Piperidine amide-based antagonists., 76 [PMID:36113671] [10.1016/j.bmcl.2022.128988] |
Source
Source(1):