ID: ALA3746111

Max Phase: Preclinical

Molecular Formula: C28H44O2

Molecular Weight: 412.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C(=C)[C@@H]1O

Standard InChI:  InChI=1S/C28H44O2/c1-18(2)9-7-10-19(3)24-14-15-25-22(11-8-16-28(24,25)6)12-13-23-17-26(29)21(5)27(30)20(23)4/h12-13,18-19,24-27,29-30H,4-5,7-11,14-17H2,1-3,6H3/b22-12+,23-13-/t19-,24-,25+,26-,27-,28-/m1/s1

Standard InChI Key:  SIZJSURQNFOXQM-JUBIBIDDSA-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: 6.76

#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: 13.81

CX Basic pKa:

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: 2.29

References

1. Sibilska IK, Szybinski M, Sicinski RR, Plum LA, DeLuca HF..  (2015)  Synthesis and Biological Activity of 2-Methylene Analogues of Calcitriol and Related Compounds.,  58  (24): [PMID:26574921] [10.1021/acs.jmedchem.5b01295]

Source

Source(1):

• Scientific Literature