ID: ALA4102986

Max Phase: Preclinical

Molecular Formula: C20H34O

Molecular Weight: 290.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@H]1CC(=O)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)C1

Standard InChI:  InChI=1S/C20H34O/c1-6-16-12-19(21)18-11-10-17(20(18,5)13-16)15(4)9-7-8-14(2)3/h6,14-18H,1,7-13H2,2-5H3/t15-,16+,17-,18+,20-/m1/s1

Standard InChI Key:  POWZWUASWXGKFV-IHEQNBGGSA-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: 290.49

Molecular Weight (Monoisotopic): 290.2610

AlogP: 5.65

#Rotatable Bonds: 6

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: 2.20

References

1. Maschinot CA, Hadden MK..  (2017)  Synthesis and evaluation of vitamin D3 analogues with C-11 modifications as inhibitors of Hedgehog signaling.,  27  (17): [PMID:28780161] [10.1016/j.bmcl.2017.07.060]

Source

Source(1):

• Scientific Literature