ID: ALA4776651

Max Phase: Preclinical

Molecular Formula: C28H48O3

Molecular Weight: 432.69

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1

Standard InChI Key:  YEJWIEPCSOSHIJ-CUYCEIPOSA-N

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

Properties

Molecular Weight: 432.69

Molecular Weight (Monoisotopic): 432.3603

AlogP: 6.92

#Rotatable Bonds: 6

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: 6.40

CX LogD: 3.84

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: 2.08

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