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ID: ALA3126667
Max Phase: Preclinical
Molecular Formula: C25H28N2O3
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C)nc2)c2ccccc12
Standard InChI: InChI=1S/C25H28N2O3/c1-16-11-12-17(15-26-16)13-18-14-21(24(30-2)20-8-4-3-7-19(18)20)25(29)27-22-9-5-6-10-23(22)28/h3-4,7-8,11-12,14-15,22-23,28H,5-6,9-10,13H2,1-2H3,(H,27,29)/t22-,23-/m0/s1
Standard InChI Key: DFJBEQGLNBNKEV-GOTSBHOMSA-N
Associated Targets(Human)
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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Associated Targets(non-human)
Plasma (10718 Activities)
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Cerebrospinal fluid (288 Activities)
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Brain (4256 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 404.51 | Molecular Weight (Monoisotopic): 404.2100 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.03 | CX LogP: 3.61 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.18 |
References
| 1. 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] |
Source
Source(1):