methyl 2-(1-(2-(4-phenylpiperidin-1-yl)ethyl)isochroman-3-yl)acetate

ID: ALA4091520

Chembl Id: CHEMBL4091520

PubChem CID: 137656240

Max Phase: Preclinical

Molecular Formula: C25H31NO3

Molecular Weight: 393.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CC1Cc2ccccc2C(CCN2CCC(c3ccccc3)CC2)O1

Standard InChI:  InChI=1S/C25H31NO3/c1-28-25(27)18-22-17-21-9-5-6-10-23(21)24(29-22)13-16-26-14-11-20(12-15-26)19-7-3-2-4-8-19/h2-10,20,22,24H,11-18H2,1H3

Standard InChI Key:  FMXAKFKRYBIZNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4091520

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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: 393.53

Molecular Weight (Monoisotopic): 393.2304

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 4.22

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -0.16

References

1. Knappmann I, Lehmkuhl K, Köhler J, Schepmann D, Giera M, Bracher F, Wünsch B..  (2017)  Lipase-catalyzed kinetic resolution as key step in the synthesis of enantiomerically pure σ ligands with 2-benzopyran structure.,  25  (13): [PMID:28501431] [10.1016/j.bmc.2017.04.042]

Source

Source(1):

• Scientific Literature