(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxypropan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

ID: ALA4780825

PubChem CID: 132492940

Max Phase: Preclinical

Molecular Formula: C27H46O3

Molecular Weight: 418.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C27H46O3/c1-17(6-11-24(28)29)21-9-10-22-20-8-7-19-16-18(25(2,3)30)12-14-26(19,4)23(20)13-15-27(21,22)5/h17-23,30H,6-16H2,1-5H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1

Standard InChI Key:  BGSLQJGSRWZJTA-RMXYKXGFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780825

   ---

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: 418.66

Molecular Weight (Monoisotopic): 418.3447

AlogP: 6.53

#Rotatable Bonds: 5

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.79

CX Basic pKa: ┄

CX LogP: 6.03

CX LogD: 3.47

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: 2.17

References

1. Sasaki H,Masuno H,Kawasaki H,Yoshihara A,Numoto N,Ito N,Ishida H,Yamamoto K,Hirata N,Kanda Y,Kawachi E,Kagechika H,Tanatani A.  (2021)  Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists.,  64  (1.0): [PMID:33369416] [10.1021/acs.jmedchem.0c01420]

Source

Source(1):

• Scientific Literature