ID: ALA3084957

Max Phase: Preclinical

Molecular Formula: C27H46O3

Molecular Weight: 418.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1[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/C27H46O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10-,21-11+/t18-,19-,22-,23+,24-,25-,27-/m1/s1

Standard InChI Key:  OZPNRDQPQFOURL-DDQFSFTKSA-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: 418.66

Molecular Weight (Monoisotopic): 418.3447

AlogP: 5.78

#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: 4.73

CX LogD: 4.73

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: 2.20

References

1. Sicinski RR, Prahl JM, Smith CM, DeLuca HF..  (1998)  New 1alpha,25-dihydroxy-19-norvitamin D3 compounds of high biological activity: synthesis and biological evaluation of 2-hydroxymethyl, 2-methyl, and 2-methylene analogues.,  41  (23): [PMID:9804706] [10.1021/jm9802618]

Source

Source(1):

• Scientific Literature