ID: ALA465286

Max Phase: Preclinical

Molecular Formula: C29H48O5

Molecular Weight: 476.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H48O5/c1-20(8-5-14-28(2,3)33)23-12-13-24-22(9-6-15-29(23,24)4)11-10-21-18-25(31)27(26(32)19-21)34-17-7-16-30/h9-11,18,20,23-27,30-33H,5-8,12-17,19H2,1-4H3/b11-10-/t20-,23-,24+,25-,26-,27+,29-/m1/s1

Standard InChI Key:  IJKZNHLEQHEHRO-VPWGJZQSSA-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: 476.70

Molecular Weight (Monoisotopic): 476.3502

AlogP: 4.69

#Rotatable Bonds: 11

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: 2.36

References

1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Gotor V, Ferrero M..  (2008)  Synthesis and biological activity of previtamin D(3) analogues with A-ring modifications.,  16  (24): [PMID:19006670] [10.1016/j.bmc.2008.10.053]

Source

Source(1):

• Scientific Literature