ID: ALA464260

Max Phase: Preclinical

Molecular Formula: C26H40O3

Molecular Weight: 400.60

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]4O[C@@H]4C3)=CCC[C@]12C

Standard InChI:  InChI=1S/C26H40O3/c1-17(7-5-13-25(2,3)28)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24-23(16-18)29-24/h8-10,15,17,20-24,27-28H,5-7,11-14,16H2,1-4H3/b10-9-/t17-,20-,21+,22-,23-,24+,26-/m1/s1

Standard InChI Key:  BGWBZDCPEOFDGR-HGODFWPDSA-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: 400.60

Molecular Weight (Monoisotopic): 400.2977

AlogP: 5.33

#Rotatable Bonds: 7

Polar Surface Area: 52.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: 2.70

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