ID: ALA3355593

Max Phase: Preclinical

Molecular Formula: C28H44O2

Molecular Weight: 412.66

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)[C@H]1O

Standard InChI:  InChI=1S/C28H44O2/c1-19(9-7-17-27(4,5)30)24-15-16-25-23(10-8-18-28(24,25)6)14-13-22-12-11-20(2)26(29)21(22)3/h13-14,19,24-26,29-30H,2-3,7-12,15-18H2,1,4-6H3/b22-13-,23-14+/t19-,24+,25-,26-,28+/m0/s1

Standard InChI Key:  GSAPMYXEHVHMTO-AVDJUXNTSA-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: 412.66

Molecular Weight (Monoisotopic): 412.3341

AlogP: 6.90

#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: 5.91

CX LogD: 5.91

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: 2.30

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