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ID: ALA2203585
Max Phase: Preclinical
Molecular Formula: C28H31N5O3
Molecular Weight: 485.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
Standard InChI: InChI=1S/C28H31N5O3/c29-19-28(25-10-3-5-13-30-25)11-15-32(16-12-28)18-20-17-21(27(36)33-14-6-4-8-23(20)33)26(35)31-22-7-1-2-9-24(22)34/h3-6,8,10,13-14,17,22,24,34H,1-2,7,9,11-12,15-16,18H2,(H,31,35)/t22-,24-/m0/s1
Standard InChI Key: VPXSNNQNVYWAFZ-UPVQGACJSA-N
Associated Targets(Human)
CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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Plasma (7708 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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Associated Targets(non-human)
Plasma (10718 Activities)
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MDCK (10148 Activities)
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Abcb1 Multidrug resistance protein 1 (79 Activities)
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Mdr1a Multidrug resistance protein 1a (106 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
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Properties
| Molecular Weight: 485.59 | Molecular Weight (Monoisotopic): 485.2427 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 7.59 | CX LogP: 1.27 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.58 | Np Likeness Score: -1.00 |
References
| 1. Kuduk SD, Chang RK, Greshock TJ, Ray WJ, Ma L, Wittmann M, Seager MA, Koeplinger KA, Thompson CD, Hartman GD, Bilodeau MT.. (2012) Identification of amides as carboxylic Acid surrogates for quinolizidinone-based m1 positive allosteric modulators., 3 (12): [PMID:24900430] [10.1021/ml300280g] |
| 2. Kuduk SD, Di Marco CN, Saffold JR, Ray WJ, Ma L, Wittmann M, Koeplinger KA, Thompson CD, Hartman GD, Bilodeau MT, Beshore DC.. (2014) Identification of a methoxynaphthalene scaffold as a core replacement in quinolizidinone amide M(1) positive allosteric modulators., 24 (5): [PMID:24485781] [10.1016/j.bmcl.2014.01.012] |
| 3. Yang ZQ, Shu Y, Ma L, Wittmann M, Ray WJ, Seager MA, Koeplinger KA, Thompson CD, Hartman GD, Bilodeau MT, Kuduk SD.. (2014) Discovery of naphthyl-fused 5-membered lactams as a new class of m1 positive allosteric modulators., 5 (5): [PMID:24900888] [10.1021/ml500055h] |
Source
Source(1):