2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-((3aR,4R,7aS)-6-oxooctahydro-1H-indene-4-carbonyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

ID: ALA4515443

PubChem CID: 155539683

Max Phase: Preclinical

Molecular Formula: C35H43NO9

Molecular Weight: 621.73

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H43NO9/c1-42-31-15-13-22(17-32(31)43-2)12-14-30(24-8-5-9-26(19-24)44-21-33(38)39)45-35(41)29-11-3-4-16-36(29)34(40)28-20-25(37)18-23-7-6-10-27(23)28/h5,8-9,13,15,17,19,23,27-30H,3-4,6-7,10-12,14,16,18,20-21H2,1-2H3,(H,38,39)/t23-,27+,28+,29-,30+/m0/s1

Standard InChI Key:  IPODCHCBFUMESA-VGYFXUJXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515443

   ---

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: 621.73

Molecular Weight (Monoisotopic): 621.2938

AlogP: 5.16

#Rotatable Bonds: 12

Polar Surface Area: 128.67

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 0.51

CX LogP: 4.84

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.32

Np Likeness Score: 0.08

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