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

ID: ALA1084706

PubChem CID: 46889771

Max Phase: Preclinical

Molecular Formula: C33H31N3O5

Molecular Weight: 549.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cc(O)cc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1

Standard InChI:  InChI=1S/C33H31N3O5/c37-22-15-21-5-3-7-25-30(21)26(16-22)33(40)36(32(25)39)17-20-11-13-35(14-12-20)18-23(38)19-41-29-10-4-9-28-31(29)24-6-1-2-8-27(24)34-28/h1-10,15-16,20,23,34,37-38H,11-14,17-19H2

Standard InChI Key:  CLPVTJDKXLZHON-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084706

   2-((1-(3-(9H-carbazol-4-yloxy)-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: 549.63

Molecular Weight (Monoisotopic): 549.2264

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 106.10

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.29

CX Basic pKa: 8.89

CX LogP: 3.52

CX LogD: 2.97

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -0.28

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