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SID56463178 ID: ALA1256360
Cas Number: 5984-95-2
PubChem CID: 656783
Max Phase: Preclinical
Molecular Formula: C11H18ClNO3
Molecular Weight: 211.26
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)NC[C@H](O)c1ccc(O)c(O)c1.Cl
Standard InChI: InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H/t11-;/m0./s1
Standard InChI Key: IROWCYIEJAOFOW-MERQFXBCSA-N
Molfile:
RDKit 2D
16 15 0 0 0 0 0 0 0 0999 V2000
-1.5343 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 -0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 -0.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 0.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 1.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 0.7526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -2.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0
3 8 1 0
5 9 1 0
4 5 1 0
9 10 1 1
2 3 1 0
9 11 1 0
5 6 2 0
11 12 1 0
6 1 1 0
12 13 1 0
1 2 2 0
13 14 1 0
2 7 1 0
13 15 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 211.26Molecular Weight (Monoisotopic): 211.1208AlogP: 1.13#Rotatable Bonds: 4Polar Surface Area: 72.72Molecular Species: BASEHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.81CX Basic pKa: 8.96CX LogP: 0.24CX LogD: -0.99Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.56Np Likeness Score: 0.50
References 1. PubChem BioAssay data set, 2. Smith HE, Burrows EP.. (1977) Agonist effects of beta-phenethylamines on the noradrenergic cyclic adenosine 3',5'-monophosphate generating system in rat limbic forebrain. Stereoisomers of p-hydroxynorephedrine., 20 (7): [PMID:195059 ] [10.1021/jm00217a028 ] 3. Franck Touret, Magali Gilles, Karine Barral, Antoine Nougairède, Etienne Decroly, Xavier de Lamballerie, Bruno Coutard. (2020) In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication, [10.1101/2020.04.03.023846 ]