2-(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA1083363

PubChem CID: 46889809

Max Phase: Preclinical

Molecular Formula: C32H29N3O4

Molecular Weight: 519.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1

Standard InChI:  InChI=1S/C32H29N3O4/c36-22(19-39-28-13-5-12-27-30(28)23-8-1-2-11-26(23)33-27)18-34-16-14-21(15-17-34)35-31(37)24-9-3-6-20-7-4-10-25(29(20)24)32(35)38/h1-13,21-22,33,36H,14-19H2

Standard InChI Key:  CFGRSSGFUGIJMC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1083363

   2-(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)-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: 519.60

Molecular Weight (Monoisotopic): 519.2158

AlogP: 4.97

#Rotatable Bonds: 6

Polar Surface Area: 85.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 4.06

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.47

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