2-((4-(3-(4-(2-Ethyl-2-hydroxybutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)methyl)propane-1,3-diol

ID: ALA4583069

PubChem CID: 155566184

Max Phase: Preclinical

Molecular Formula: C29H44O5

Molecular Weight: 472.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OCC(CO)CO)c(C)c2)cc1C

Standard InChI:  InChI=1S/C29H44O5/c1-7-28(32,8-2)20-34-27-14-12-25(16-22(27)6)29(9-3,10-4)24-11-13-26(21(5)15-24)33-19-23(17-30)18-31/h11-16,23,30-32H,7-10,17-20H2,1-6H3

Standard InChI Key:  JUEOQFVJRIRRSF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.6159   -9.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4408   -9.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3305   -8.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4737   -9.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0448   -9.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307   -9.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6159   -9.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9035   -9.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6242  -10.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6077   -8.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3294  -11.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
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  4 15  1  0
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 11 21  1  0
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 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 29  2  1  0
  2 30  1  0
  1 31  1  0
  3 32  1  0
 26 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4583069

   ---

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: 472.67

Molecular Weight (Monoisotopic): 472.3189

AlogP: 5.32

#Rotatable Bonds: 14

Polar Surface Area: 79.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.98

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: 0.10

References

1. Misawa T, Tsuji G, Takahashi T, Ochiai E, Takagi KI, Horie K, Kakuda S, Takimoto-Kamimura M, Kurihara M, Demizu Y..  (2018)  Structural development of non-secosteroidal vitamin D receptor (VDR) ligands without any asymmetric carbon.,  26  (23-24): [PMID:30446437] [10.1016/j.bmc.2018.11.008]

Source

Source(1):

• Scientific Literature