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ID: ALA3087952
Max Phase: Preclinical
Molecular Formula: C28H35N2O3+
Molecular Weight: 447.60
Molecule Type: Small molecule
Associated Items:
ID: ALA3087952
Max Phase: Preclinical
Molecular Formula: C28H35N2O3+
Molecular Weight: 447.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
Standard InChI: InChI=1S/C28H35N2O3/c31-27(28(22-9-3-4-10-22)15-7-1-2-8-16-28)33-25-19-30(17-13-21(25)14-18-30)20-26-29-23-11-5-6-12-24(23)32-26/h3-6,9,11-12,21,25H,1-2,7-8,10,13-20H2/q+1/t21?,25-,30?/m0/s1
Standard InChI Key: RTDHONVBKUIQIL-NRFUFCHMSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 447.60 | Molecular Weight (Monoisotopic): 447.2642 | AlogP: 5.71 | #Rotatable Bonds: 5 |
Polar Surface Area: 52.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 0.40 |
1. Mete A, Bowers K, Bull RJ, Coope H, Donald DK, Escott KJ, Ford R, Grime K, Mather A, Ray NC, Russell V.. (2013) The design of a novel series of muscarinic receptor antagonists leading to AZD8683, a potential inhaled treatment for COPD., 23 (23): [PMID:24144851] [10.1016/j.bmcl.2013.09.092] |
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