(S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,2S,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)piperidine-2-carboxylate

ID: ALA4576077

PubChem CID: 155564329

Max Phase: Preclinical

Molecular Formula: C41H56N2O7

Molecular Weight: 688.91

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]3C=C[C@@H]2C)c2cccc(OCCN3CCOCC3)c2)cc1OC

Standard InChI:  InChI=1S/C41H56N2O7/c1-29-14-17-31-9-4-5-12-34(31)39(29)40(44)43-20-7-6-13-35(43)41(45)50-36(18-15-30-16-19-37(46-2)38(27-30)47-3)32-10-8-11-33(28-32)49-26-23-42-21-24-48-25-22-42/h8,10-11,14,16-17,19,27-29,31,34-36,39H,4-7,9,12-13,15,18,20-26H2,1-3H3/t29-,31-,34+,35-,36+,39+/m0/s1

Standard InChI Key:  GXFSFBUERZIVGX-WAGOLHKQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576077

   ---

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: 688.91

Molecular Weight (Monoisotopic): 688.4088

AlogP: 6.64

#Rotatable Bonds: 13

Polar Surface Area: 86.77

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 6.71

CX LogD: 6.64

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

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