(S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aS,8aR)-3-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate

ID: ALA4472069

PubChem CID: 155535419

Max Phase: Preclinical

Molecular Formula: C40H54N2O8

Molecular Weight: 690.88

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]3CCCC[C@H]32)c2cccc(OCCN3CCOCC3)c2)cc1OC

Standard InChI:  InChI=1S/C40H54N2O8/c1-46-37-16-14-28(24-38(37)47-2)13-15-36(30-9-7-10-32(26-30)49-23-20-41-18-21-48-22-19-41)50-40(45)35-12-5-6-17-42(35)39(44)34-27-31(43)25-29-8-3-4-11-33(29)34/h7,9-10,14,16,24,26,29,33-36H,3-6,8,11-13,15,17-23,25,27H2,1-2H3/t29-,33+,34+,35-,36+/m0/s1

Standard InChI Key:  ZTSFUAUJWPSOHF-OMFSHECZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4472069

   ---

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: 690.88

Molecular Weight (Monoisotopic): 690.3880

AlogP: 5.80

#Rotatable Bonds: 13

Polar Surface Area: 103.84

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 5.61

CX LogD: 5.54

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.24

Np Likeness Score: -0.24

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