ID: ALA4067824

Max Phase: Preclinical

Molecular Formula: C31H42O3

Molecular Weight: 462.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)C[C@H](c3ccccc3)C[C@]12C

Standard InChI:  InChI=1S/C31H42O3/c1-21(2)10-8-11-22(3)27-16-17-28-29(34-30(33)24-14-9-15-26(32)18-24)19-25(20-31(27,28)4)23-12-6-5-7-13-23/h5-7,9,12-15,18,21-22,25,27-29,32H,8,10-11,16-17,19-20H2,1-4H3/t22-,25+,27-,28+,29+,31-/m1/s1

Standard InChI Key:  BZXDXBOJNOIGTM-YZIBVBPZSA-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: 462.67

Molecular Weight (Monoisotopic): 462.3134

AlogP: 7.99

#Rotatable Bonds: 8

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 8.91

CX LogD: 8.90

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 1.45

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