ID: ALA565352

Max Phase: Preclinical

Molecular Formula: C33H48O3

Molecular Weight: 492.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](c2ccccc2)[C@@H]1O

Standard InChI:  InChI=1S/C33H48O3/c1-22(11-9-19-32(3,4)36)27-17-18-28-24(14-10-20-33(27,28)5)15-16-26-21-29(34)30(31(35)23(26)2)25-12-7-6-8-13-25/h6-8,12-16,22,27-31,34-36H,9-11,17-21H2,1-5H3/b16-15-/t22-,27-,28-,29-,30+,31-,33-/m1/s1

Standard InChI Key:  YMDJNOFBEWGPQZ-DRIFVUJMSA-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: 492.74

Molecular Weight (Monoisotopic): 492.3603

AlogP: 7.10

#Rotatable Bonds: 8

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: 5.91

CX LogD: 5.91

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 1.84

References

1. Sawada D, Katayama T, Tsukuda Y, Saito N, Takano M, Saito H, Takagi K, Ochiai E, Ishizuka S, Takenouchi K, Kittaka A..  (2009)  Synthesis of 2alpha-substituted-14-epi-previtamin D3 and its genomic activity.,  19  (18): [PMID:19692243] [10.1016/j.bmcl.2009.07.112]

Source

Source(1):

• Scientific Literature