ID: ALA3359605

Max Phase: Preclinical

Molecular Formula: C31H42O3

Molecular Weight: 462.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C\C=C2/CCC[C@]3(C)C(c4cccc(CCCC(C)(C)O)c4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C31H42O3/c1-21-24(19-26(32)20-29(21)33)13-12-23-11-7-17-31(4)27(23)14-15-28(31)25-10-5-8-22(18-25)9-6-16-30(2,3)34/h5,8,10,12-13,15,18,26-27,29,32-34H,1,6-7,9,11,14,16-17,19-20H2,2-4H3/b23-12+,24-13-/t26-,27+,29+,31+/m1/s1

Standard InChI Key:  OSFWKFCDNSZCKE-QUHRQYLPSA-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: 462.67

Molecular Weight (Monoisotopic): 462.3134

AlogP: 6.30

#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: 5.00

CX LogD: 5.00

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: 2.10

References

1. Liu C, Zhao GD, Mao X, Suenaga T, Fujishima T, Zhang CM, Liu ZP..  (2014)  Synthesis and biological evaluation of 1α,25-dihydroxyvitamin D3 analogues with aromatic side chains attached at C-17.,  85  [PMID:25127149] [10.1016/j.ejmech.2014.08.031]

Source

Source(1):

• Scientific Literature