2-((1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)methyl)-5-methoxy-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA1084707

PubChem CID: 46889772

Max Phase: Preclinical

Molecular Formula: C34H33N3O5

Molecular Weight: 563.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC1)C2=O

Standard InChI:  InChI=1S/C34H33N3O5/c1-41-24-16-22-6-4-8-26-31(22)27(17-24)34(40)37(33(26)39)18-21-12-14-36(15-13-21)19-23(38)20-42-30-11-5-10-29-32(30)25-7-2-3-9-28(25)35-29/h2-11,16-17,21,23,35,38H,12-15,18-20H2,1H3

Standard InChI Key:  SBAJMOUEQDPSIH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084707

   2-((1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)methyl)-5-methoxy-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: 563.65

Molecular Weight (Monoisotopic): 563.2420

AlogP: 5.23

#Rotatable Bonds: 8

Polar Surface Area: 95.10

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.62

CX LogP: 4.37

CX LogD: 3.12

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.45

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