ID: ALA3593364

Max Phase: Preclinical

Molecular Formula: C27H46O3

Molecular Weight: 418.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)[C@@H](C)CC[C@]12C

Standard InChI:  InChI=1S/C27H46O3/c1-18-12-14-27(5)24(19(2)7-6-13-26(3,4)30)10-11-25(27)23(18)9-8-20-15-21(28)17-22(29)16-20/h8-9,18-19,21-22,24-25,28-30H,6-7,10-17H2,1-5H3/b23-9+/t18-,19+,21+,22+,24+,25-,27+/m0/s1

Standard InChI Key:  CNQFIOFJJBBFKJ-AFSNMBIGSA-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: 418.66

Molecular Weight (Monoisotopic): 418.3447

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: 2.06

References

1. Kulesza U, Plum LA, DeLuca HF, Mouriño A, Sicinski RR..  (2015)  Novel 9-Alkyl- and 9-Alkylidene-Substituted 1α,25-Dihydroxyvitamin D3 Analogues: Synthesis and Biological Examinations.,  58  (15): [PMID:26206427] [10.1021/acs.jmedchem.5b00795]

Source

Source(1):

• Scientific Literature