ID: ALA232888

Max Phase: Preclinical

Molecular Formula: C26H42O4

Molecular Weight: 418.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H42O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h8-10,15,17,20-24,27-30H,5-7,11-14,16H2,1-4H3/b10-9-/t17-,20-,21+,22+,23-,24-,26-/m1/s1

Standard InChI Key:  XCZILKGEPWAVGP-YEUYETBPSA-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: 418.62

Molecular Weight (Monoisotopic): 418.3083

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 2.47

References

1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Ferrero M, Gotor V..  (2007)  Synthesis and biological evaluation of new 6-s-cis locked 1,2,25-trihydroxyprevitamin D3 analogues.,  15  (12): [PMID:17412598] [10.1016/j.bmc.2007.03.058]

Source

Source(1):

• Scientific Literature