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ID: ALA4084621
Max Phase: Preclinical
Molecular Formula: C16H19N7O
Molecular Weight: 325.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cn(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cn1
Standard InChI: InChI=1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21)/t16-/m0/s1
Standard InChI Key: RLXBHTUZCPORKT-INIZCTEOSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Serotonin 3a (5-HT3a) receptor 3366 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Liver 3974 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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HERG 29587 Activities
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Plasma 7708 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon 6 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
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Liver 4264 Activities
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Liver 618 Activities
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Plasma 10718 Activities
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Plasma 6361 Activities
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Plasma 810 Activities
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Plasma 280 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Canis familiaris 36305 Activities
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Cynomolgus monkey 4946 Activities
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Liver 8163 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: 325.38 | Molecular Weight (Monoisotopic): 325.1651 | AlogP: 0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.46 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 1.19 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.68 |
References
| 1. King D, Iwuagwu C, Cook J, McDonald IM, Mate R, Zusi FC, Hill MD, Fang H, Zhao R, Wang B, Easton AE, Miller R, Post-Munson D, Knox RJ, Gallagher L, Westphal R, Molski T, Fan J, Clarke W, Benitex Y, Lentz KA, Denton R, Morgan D, Zaczek R, Lodge NJ, Bristow LJ, Macor JE, Olson RE.. (2017) BMS-933043, a Selective α7 nAChR Partial Agonist for the Treatment of Cognitive Deficits Associated with Schizophrenia., 8 (3): [PMID:28337332] [10.1021/acsmedchemlett.7b00032] |
Source
Source(1):