(1R,3aR,4R,5S,7aR)-5-(2,4-Dimethoxybenzylamino)-1-((R)-1,5-dimethylhexyl)-3a,7a-dimethyloctahydroinden-4-ol

ID: ALA2336932

PubChem CID: 71583300

Max Phase: Preclinical

Molecular Formula: C28H47NO3

Molecular Weight: 445.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c(OC)c1

Standard InChI:  InChI=1S/C28H47NO3/c1-19(2)9-8-10-20(3)23-13-15-28(5)26(30)24(14-16-27(23,28)4)29-18-21-11-12-22(31-6)17-25(21)32-7/h11-12,17,19-20,23-24,26,29-30H,8-10,13-16,18H2,1-7H3/t20-,23-,24+,26+,27-,28+/m1/s1

Standard InChI Key:  XWFRCFVAMFEVAA-QANJXPMWSA-N

Molfile:  

     RDKit          2D

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   15.4075   -2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2336932

   (1R,3aR,4R,5S,7aR)-5-[(2,4-dimethoxyphenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.69

Molecular Weight (Monoisotopic): 445.3556

AlogP: 6.20

#Rotatable Bonds: 10

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 6.34

CX LogD: 5.02

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 1.07

References

1. König M, Müller C, Bracher F..  (2013)  Stereoselective synthesis of a new class of potent and selective inhibitors of human Δ8,7-sterol isomerase.,  21  (7): [PMID:23433667] [10.1016/j.bmc.2013.01.041]

Source

Source(1):

• Scientific Literature