ID: ALA454947

Max Phase: Preclinical

Molecular Formula: C31H52O3

Molecular Weight: 472.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)C[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29+,30+,31-/m1/s1

Standard InChI Key:  CJFXAKUNOBKWSJ-FUHWVULBSA-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: 472.75

Molecular Weight (Monoisotopic): 472.3916

AlogP: 6.98

#Rotatable Bonds: 9

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: 6.13

CX LogD: 6.13

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 2.51

References

1. Inaba Y, Yoshimoto N, Sakamaki Y, Nakabayashi M, Ikura T, Tamamura H, Ito N, Shimizu M, Yamamoto K..  (2009)  A new class of vitamin D analogues that induce structural rearrangement of the ligand-binding pocket of the receptor.,  52  (5): [PMID:19193059] [10.1021/jm8014348]

Source

Source(1):

• Scientific Literature