My Cart
You have no items in your shopping cart.
ID: ALA2153428
PubChem CID: 24213620
Max Phase: Preclinical
Molecular Formula: C18H23ClN2O
Molecular Weight: 282.39
Molecule Type: Small molecule
Associated Items:
Synonyms: LASSBio-728 | LASSBio-728|CHEMBL2153428|AKOS024326767|1-(2-phenoxyethyl)-4-phenylpiperazine hydrochloride
Canonical SMILES: Cl.c1ccc(OCCN2CCN(c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C18H22N2O.ClH/c1-3-7-17(8-4-1)20-13-11-19(12-14-20)15-16-21-18-9-5-2-6-10-18;/h1-10H,11-16H2;1H
Standard InChI Key: OCVNOMYQTIPDCQ-UHFFFAOYSA-N
Molfile:
RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 9.3810 -3.3914 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -6.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7245 -5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7216 -4.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 -4.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 -5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 -4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4346 -4.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8635 -4.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5795 -4.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5803 -5.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2922 -6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0075 -5.7075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0064 -4.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2899 -4.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7194 -6.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7180 -6.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4317 -7.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1471 -6.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1445 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4303 -5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 6 7 2 0 2 3 2 0 6 2 1 0 3 4 1 0 4 8 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 9 1 0 17 18 2 0 4 5 2 0 18 19 1 0 9 10 1 0 19 20 2 0 5 7 1 0 20 21 1 0 10 11 1 0 21 22 2 0 22 17 1 0 14 17 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: 282.39 | Molecular Weight (Monoisotopic): 282.1732 | AlogP: 2.89 | #Rotatable Bonds: 5 |
Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.84 | CX LogP: 3.57 | CX LogD: 3.00 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.45 |
1. Romeiro LA, da Silva Ferreira M, da Silva LL, Castro HC, Miranda AL, Silva CL, Noël F, Nascimento JB, Araújo CV, Tibiriçá E, Barreiro EJ, Fraga CA.. (2011) Discovery of LASSBio-772, a 1,3-benzodioxole N-phenylpiperazine derivative with potent alpha 1A/D-adrenergic receptor blocking properties., 46 (7): [PMID:21549456] [10.1016/j.ejmech.2011.04.032] |
Source(1):