2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-((1R,2S,4aS,8aR)-2-methyl-decahydronaphthalene-1-carbonyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

ID: ALA4576541

PubChem CID: 155554017

Max Phase: Preclinical

Molecular Formula: C37H49NO8

Molecular Weight: 635.80

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H49NO8/c1-24-14-17-26-9-4-5-12-29(26)35(24)36(41)38-20-7-6-13-30(38)37(42)46-31(27-10-8-11-28(22-27)45-23-34(39)40)18-15-25-16-19-32(43-2)33(21-25)44-3/h8,10-11,16,19,21-22,24,26,29-31,35H,4-7,9,12-15,17-18,20,23H2,1-3H3,(H,39,40)/t24-,26-,29+,30-,31+,35+/m0/s1

Standard InChI Key:  GVLRYZOQUIJRPO-APMODGHASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576541

   ---

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: 635.80

Molecular Weight (Monoisotopic): 635.3458

AlogP: 6.62

#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: 1.09

CX LogP: 6.75

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: 0.09

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