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ID: ALA3121475
Chembl Id: CHEMBL3121475
PubChem CID: 76328901
Max Phase: Preclinical
Molecular Formula: C29H44Br2N4O4
Molecular Weight: 512.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
Standard InChI: InChI=1S/C29H44N4O4.2BrH/c1-32(2,21-12-13-23-36-27-17-24-37-30-27)19-10-6-5-7-11-20-33(3,4)22-14-18-31-28(34)25-15-8-9-16-26(25)29(31)35;;/h8-9,15-16H,5-7,10-11,14,17-24H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: IEQWLCPCYRLINB-UHFFFAOYSA-L
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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 |
Molecular Weight: 512.70 | Molecular Weight (Monoisotopic): 512.3352 | AlogP: 3.53 | #Rotatable Bonds: 14 |
Polar Surface Area: 68.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 0.75 | CX LogP: -4.88 | CX LogD: -4.88 |
Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -0.23 |
1. Matera C, Flammini L, Quadri M, Vivo V, Ballabeni V, Holzgrabe U, Mohr K, De Amici M, Barocelli E, Bertoni S, Dallanoce C.. (2014) Bis(ammonio)alkane-type agonists of muscarinic acetylcholine receptors: synthesis, in vitro functional characterization, and in vivo evaluation of their analgesic activity., 75 [PMID:24534538] [10.1016/j.ejmech.2014.01.032] |
2. Messerer R, Dallanoce C, Matera C, Wehle S, Flammini L, Chirinda B, Bock A, Irmen M, Tränkle C, Barocelli E, Decker M, Sotriffer C, De Amici M, Holzgrabe U.. (2017) Novel bipharmacophoric inhibitors of the cholinesterases with affinity to the muscarinic receptors M1 and M2., 8 (6): [PMID:30108847] [10.1039/C7MD00149E] |
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