4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-(3-hydroxypropyl)phenyl)butan-1-one

ID: ALA204362

PubChem CID: 44411199

Max Phase: Preclinical

Molecular Formula: C31H37NO3

Molecular Weight: 471.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCCO)cc1

Standard InChI:  InChI=1S/C31H37NO3/c33-24-8-9-25-15-17-26(18-16-25)30(34)14-7-21-32-22-19-29(20-23-32)31(35,27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-6,10-13,15-18,29,33,35H,7-9,14,19-24H2

Standard InChI Key:  IYAIWXMTHZPRGI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA204362

   4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-(3-hydroxypropyl)phenyl)butan-1-one

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: 471.64

Molecular Weight (Monoisotopic): 471.2773

AlogP: 5.22

#Rotatable Bonds: 11

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 8.41

CX LogP: 4.99

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.37

References

1. Lafite P, Dijols S, Buisson D, Macherey AC, Zeldin DC, Dansette PM, Mansuy D..  (2006)  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2.,  16  (10): [PMID:16495056] [10.1016/j.bmcl.2006.02.004]

Source

Source(1):

• Scientific Literature