ID: ALA3593369

Max Phase: Preclinical

Molecular Formula: C28H46O3

Molecular Weight: 430.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C1\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2\C1=C\C=C1C[C@@H](O)C[C@H](O)C1

Standard InChI:  InChI=1S/C28H46O3/c1-6-21-13-15-28(5)25(19(2)8-7-14-27(3,4)31)11-12-26(28)24(21)10-9-20-16-22(29)18-23(30)17-20/h6,9-10,19,22-23,25-26,29-31H,7-8,11-18H2,1-5H3/b21-6+,24-10+/t19-,22-,23-,25-,26+,28-/m1/s1

Standard InChI Key:  AQVSDPIESNFDKR-IYUZKKGDSA-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: 430.67

Molecular Weight (Monoisotopic): 430.3447

AlogP: 6.09

#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: 4.58

CX LogD: 4.58

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: 2.07

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