2-((1-(2-hydroxy-3-(2-isopropylphenoxy)propyl)piperidin-4-yl)methyl)isoindoline-1,3-dione

ID: ALA1085270

PubChem CID: 46889730

Max Phase: Preclinical

Molecular Formula: C26H32N2O4

Molecular Weight: 436.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1

Standard InChI:  InChI=1S/C26H32N2O4/c1-18(2)21-7-5-6-10-24(21)32-17-20(29)16-27-13-11-19(12-14-27)15-28-25(30)22-8-3-4-9-23(22)26(28)31/h3-10,18-20,29H,11-17H2,1-2H3

Standard InChI Key:  HTODTPFUFZLFBO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.5395  -21.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1085270

   2-((1-(2-Hydroxy-3-(2-isopropylphenoxy)propyl)piperidin-4-yl)methyl)isoindoline-1,3-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: 436.55

Molecular Weight (Monoisotopic): 436.2362

AlogP: 3.56

#Rotatable Bonds: 8

Polar Surface Area: 70.08

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.56

CX LogP: 3.66

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.92

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