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ID: ALA452134
Max Phase: Preclinical
Molecular Formula: C30H39Cl2N3O5S
Molecular Weight: 551.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
Standard InChI: InChI=1S/C30H37N3O5S.2ClH/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23;;/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35);2*1H/t28-;;/m0../s1
Standard InChI Key: GJXOXZRRXUCBCQ-ZXVJYWQYSA-N
Associated Targets(Human)
Beta-3 adrenergic receptor 5850 Activities
Beta-2 adrenergic receptor 11824 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Beta-3 adrenergic receptor 63 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: 551.71 | Molecular Weight (Monoisotopic): 551.2454 | AlogP: 4.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 130.75 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 9.69 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.30 |
References
| 1. Hattori K, Toda S, Imanishi M, Itou S, Nakajima Y, Washizuka K, Araki T, Hamashima H, Tomishima Y, Sakurai M, Matsui S, Imamura E, Ueshima K, Yamamoto T, Yamamoto N, Ishikawa H, Nakano K, Unami N, Hamada K, Matsumura Y, Takamura F.. (2009) Discovery of highly potent and selective biphenylacylsulfonamide-based beta3-adrenergic receptor agonists and evaluation of physical properties as potential overactive bladder therapies: part 5., 52 (9): [PMID:19366244] [10.1021/jm9000709] |
Source
Source(1):