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ID: ALA351183
PubChem CID: 14998853
Max Phase: Preclinical
Molecular Formula: C18H24N4O2S
Molecular Weight: 360.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1ccc(NCC2CNCCN2c2ccccc2)cc1
Standard InChI: InChI=1S/C18H24N4O2S/c1-25(23,24)21-16-9-7-15(8-10-16)20-14-18-13-19-11-12-22(18)17-5-3-2-4-6-17/h2-10,18-21H,11-14H2,1H3
Standard InChI Key: AFYXROQLTFFXOK-UHFFFAOYSA-N
Molfile:
RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 6.7625 -5.0750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -4.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -5.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -3.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 1 1 0 4 10 1 0 5 1 2 0 6 1 2 0 7 2 1 0 8 15 1 0 9 12 1 0 10 9 1 0 11 3 1 0 12 19 2 0 13 1 1 0 14 2 1 0 15 4 1 0 16 11 1 0 17 11 2 0 18 16 2 0 19 17 1 0 20 8 1 0 21 7 1 0 22 7 2 0 23 22 1 0 24 21 2 0 25 23 2 0 12 18 1 0 14 20 1 0 25 24 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 360.48 | Molecular Weight (Monoisotopic): 360.1620 | AlogP: 1.95 | #Rotatable Bonds: 6 |
Polar Surface Area: 73.47 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.85 | CX Basic pKa: 8.70 | CX LogP: 1.25 | CX LogD: -0.06 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.05 |
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7. Maruyama, Tatsuya T and 8 more authors. 2009-08-01 Discovery of novel thiourea derivatives as potent and selective beta3-adrenergic receptor agonists. [PMID:19581100] |
8. Senthil Kumar, P and Bharatam, Prasad V. 2010-12 Comparative 3D QSAR study on β(1)-, β(2)-, and β(3)-adrenoceptor agonists. [PMID:21170122] |
9. Bang-Andersen, Benny B and 10 more authors. 2011-05-12 Discovery of 1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine (Lu AA21004): a novel multimodal compound for the treatment of major depressive disorder. [PMID:21486038] |
10. Germain, Andrew R AR and 14 more authors. 2013-03-15 Cinnamides as selective small-molecule inhibitors of a cellular model of breast cancer stem cells. [PMID:23403082] |
11. Christopher, John A and 11 more authors. 2013-05-09 Biophysical fragment screening of the β1-adrenergic receptor: identification of high affinity arylpiperazine leads using structure-based drug design. [PMID:23517028] |
12. Nocentini, Alessio A and 15 more authors. 2018-06-28 Discovery of β-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. [PMID:29851481] |
13. Xing, Gang; Woo, Anthony Yiu-Ho; Pan, Li; Lin, Bin and Cheng, Mao-Sheng. 2020-12-24 Recent Advances in β2-Agonists for Treatment of Chronic Respiratory Diseases and Heart Failure. [PMID:33213146] |
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