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

ID: ALA4582138

PubChem CID: 155562050

Max Phase: Preclinical

Molecular Formula: C40H56N2O8

Molecular Weight: 692.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC(O)[C@@H]3CCCC[C@@H]23)c2cccc(OCCN3CCOCC3)c2)cc1OC

Standard InChI:  InChI=1S/C40H56N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-36,43H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,35?,36-/m1/s1

Standard InChI Key:  HYLRIGDNRREPHI-RCSUXHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4582138

   ---

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: 692.89

Molecular Weight (Monoisotopic): 692.4037

AlogP: 5.59

#Rotatable Bonds: 13

Polar Surface Area: 107.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 5.48

CX LogD: 5.41

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.27

Np Likeness Score: -0.22

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