(S)-3-(4-(3-(4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol

ID: ALA4538386

PubChem CID: 155548806

Max Phase: Preclinical

Molecular Formula: C28H42O5

Molecular Weight: 458.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C

Standard InChI:  InChI=1S/C28H42O5/c1-7-27(31,8-2)19-33-26-14-12-23(16-21(26)6)28(9-3,10-4)22-11-13-25(20(5)15-22)32-18-24(30)17-29/h11-16,24,29-31H,7-10,17-19H2,1-6H3/t24-/m0/s1

Standard InChI Key:  YPCNBQSTXNQESO-DEOSSOPVSA-N

Molfile:  

 
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  1 32  1  0
  3 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538386

   ---

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: 458.64

Molecular Weight (Monoisotopic): 458.3032

AlogP: 5.07

#Rotatable Bonds: 13

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: 13.48

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: 0.00

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