ID: ALA3084861

Max Phase: Preclinical

Molecular Formula: C28H48O3

Molecular Weight: 432.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O

Standard InChI:  InChI=1S/C28H48O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h11-12,19,22-26,29-31H,6-10,13-18H2,1-5H3/b20-11-,21-12+/t19-,22-,23+,24-,25+,26+,28+/m0/s1

Standard InChI Key:  VIQMBMNGDAEUQV-SWDHZVCVSA-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: 432.69

Molecular Weight (Monoisotopic): 432.3603

AlogP: 6.17

#Rotatable Bonds: 7

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: 5.18

CX LogD: 5.18

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: 2.08

References

1. Sicinski RR, Rotkiewicz P, Kolinski A, Sicinska W, Prahl JM, Smith CM, DeLuca HF..  (2002)  2-Ethyl and 2-ethylidene analogues of 1alpha,25-dihydroxy-19-norvitamin D(3): synthesis, conformational analysis, biological activities, and docking to the modeled rVDR ligand binding domain.,  45  (16): [PMID:12139448] [10.1021/jm020007m]

Source

Source(1):

• Scientific Literature