(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(4-methoxyphenyl)methanone

ID: ALA1082828

PubChem CID: 46889853

Max Phase: Preclinical

Molecular Formula: C28H30N2O4

Molecular Weight: 458.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)C2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1

Standard InChI:  InChI=1S/C28H30N2O4/c1-33-22-11-9-19(10-12-22)28(32)20-13-15-30(16-14-20)17-21(31)18-34-26-8-4-7-25-27(26)23-5-2-3-6-24(23)29-25/h2-12,20-21,29,31H,13-18H2,1H3

Standard InChI Key:  NRJOGQSIFAHXIH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1082828

   (1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(4-methoxyphenyl)methanone

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: 458.56

Molecular Weight (Monoisotopic): 458.2206

AlogP: 4.66

#Rotatable Bonds: 8

Polar Surface Area: 74.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.89

CX LogP: 3.99

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.55

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