ID: ALA3084960

Max Phase: Preclinical

Molecular Formula: C27H46O4

Molecular Weight: 434.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(CO)[C@H](O)C3)CCC[C@]12C

Standard InChI:  InChI=1S/C27H46O4/c1-18(7-5-13-26(2,3)31)22-11-12-23-20(8-6-14-27(22,23)4)10-9-19-15-24(29)21(17-28)25(30)16-19/h9-10,18,21-25,28-31H,5-8,11-17H2,1-4H3/b19-9-,20-10+/t18-,21+,22+,23-,24+,25+,27+/m0/s1

Standard InChI Key:  HLHLJFDURNATDT-NABKGIJYSA-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: 434.66

Molecular Weight (Monoisotopic): 434.3396

AlogP: 4.76

#Rotatable Bonds: 7

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.47

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