2-((1-(3-(2-allylphenoxy)-2-hydroxypropyl)piperidin-4-yl)methyl)-5-hydroxy-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA1085014

PubChem CID: 46889701

Max Phase: Preclinical

Molecular Formula: C30H32N2O5

Molecular Weight: 500.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(O)cc(c34)C2=O)CC1

Standard InChI:  InChI=1S/C30H32N2O5/c1-2-6-21-7-3-4-10-27(21)37-19-24(34)18-31-13-11-20(12-14-31)17-32-29(35)25-9-5-8-22-15-23(33)16-26(28(22)25)30(32)36/h2-5,7-10,15-16,20,24,33-34H,1,6,11-14,17-19H2

Standard InChI Key:  WCGAHWOFNPWVLF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1085014

   2-((1-(3-(2-allylphenoxy)-2-hydroxypropyl)piperidin-4-yl)methyl)-5-hydroxy-1H-benzo[de]isoquinoline-1,3(2H)-dione

Molecule Features

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

Calculated Properties

Molecular Weight: 500.60

Molecular Weight (Monoisotopic): 500.2311

AlogP: 4.02

#Rotatable Bonds: 9

Polar Surface Area: 90.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.85

CX Basic pKa: 8.25

CX LogP: 3.52

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.40

References

1. Tasler S, Baumgartner R, Aschenbrenner A, Ammendola A, Wolf K, Wieber T, Schachtner J, Blisse M, Quotschalla U, Ney P..  (2010)  A vHTS approach for the identification of beta-adrenoceptor ligands.,  20  (11): [PMID:20434333] [10.1016/j.bmcl.2010.04.009]

Source

Source(1):

• Scientific Literature