ID: ALA3355589

Max Phase: Preclinical

Molecular Formula: C27H44O2

Molecular Weight: 400.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O

Standard InChI:  InChI=1S/C27H44O2/c1-19(8-6-16-26(3,4)29)23-14-15-24-22(9-7-17-27(23,24)5)13-12-21-11-10-20(2)25(28)18-21/h12-13,19,23-25,28-29H,2,6-11,14-18H2,1,3-5H3/b21-12-,22-13+/t19-,23+,24-,25+,27+/m0/s1

Standard InChI Key:  QWDHWPRHJSQLLA-OEJAUTNESA-N

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

Properties

Molecular Weight: 400.65

Molecular Weight (Monoisotopic): 400.3341

AlogP: 6.73

#Rotatable Bonds: 6

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: 2.47

References

1. Sibilska IK, Sicinski RR, Ochalek JT, Plum LA, DeLuca HF..  (2014)  Synthesis and Biological Activity of 25-Hydroxy-2-methylene-vitamin D3 analogues monohydroxylated in the A-ring.,  57  (20): [PMID:25221942] [10.1021/jm500750b]

Source

Source(1):

• Scientific Literature