ID: ALA3593368

Max Phase: Preclinical

Molecular Formula: C28H46O3

Molecular Weight: 430.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2/C1=C/C=C1/C[C@@H](O)C[C@H](O)[C@@H]1C

Standard InChI:  InChI=1S/C28H46O3/c1-18-13-15-28(6)24(19(2)8-7-14-27(4,5)31)11-12-25(28)23(18)10-9-21-16-22(29)17-26(30)20(21)3/h9-10,19-20,22,24-26,29-31H,1,7-8,11-17H2,2-6H3/b21-9-,23-10+/t19-,20-,22-,24-,25+,26+,28-/m1/s1

Standard InChI Key:  OPHAPADWDLGBCJ-VYTANYBOSA-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: 5.95

#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: 4.56

CX LogD: 4.56

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: 2.38

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