ID: ALA3593366

Max Phase: Preclinical

Molecular Formula: C27H44O3

Molecular Weight: 416.65

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=C1C[C@@H](O)C[C@H](O)C1

Standard InChI:  InChI=1S/C27H44O3/c1-18-12-14-27(5)24(19(2)7-6-13-26(3,4)30)10-11-25(27)23(18)9-8-20-15-21(28)17-22(29)16-20/h8-9,19,21-22,24-25,28-30H,1,6-7,10-17H2,2-5H3/b23-9+/t19-,21-,22-,24-,25+,27-/m1/s1

Standard InChI Key:  DAQHBFDNHXPEKA-SBXQFUCVSA-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: 416.65

Molecular Weight (Monoisotopic): 416.3290

AlogP: 5.70

#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: 4.19

CX LogD: 4.19

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: 2.08

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