2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-((3aR,4R,7aS)-octahydro-1H-indene-4-carbonyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

ID: ALA4529763

PubChem CID: 155545716

Max Phase: Preclinical

Molecular Formula: C35H45NO8

Molecular Weight: 607.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC[C@@H]3CCC[C@H]32)c2cccc(OCC(=O)O)c2)cc1OC

Standard InChI:  InChI=1S/C35H45NO8/c1-41-31-18-16-23(20-32(31)42-2)15-17-30(25-10-5-11-26(21-25)43-22-33(37)38)44-35(40)29-14-3-4-19-36(29)34(39)28-13-7-9-24-8-6-12-27(24)28/h5,10-11,16,18,20-21,24,27-30H,3-4,6-9,12-15,17,19,22H2,1-2H3,(H,37,38)/t24-,27+,28+,29-,30+/m0/s1

Standard InChI Key:  KFHZYOGBKPHXOF-VUXCNYFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4529763

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 607.74

Molecular Weight (Monoisotopic): 607.3145

AlogP: 5.98

#Rotatable Bonds: 12

Polar Surface Area: 111.60

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 0.78

CX LogP: 6.02

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -0.10

References

1. Feng X, Sippel C, Knaup FH, Bracher A, Staibano S, Romano MF, Hausch F..  (2020)  A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands.,  63  (1): [PMID:31800244] [10.1021/acs.jmedchem.9b01157]

Source

Source(1):

• Scientific Literature