ID: ALA3351070

Max Phase: Preclinical

Molecular Formula: C31H50O3

Molecular Weight: 470.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H50O3/c1-7-23(11-8-9-17-30(4,5)34)21(2)27-15-16-28-24(12-10-18-31(27,28)6)13-14-25-19-26(32)20-29(33)22(25)3/h8,11,13-14,21,23,26-29,32-34H,3,7,9-10,12,15-20H2,1-2,4-6H3/b11-8+,24-13+,25-14-/t21-,23+,26+,27+,28-,29-,31+/m0/s1

Standard InChI Key:  APXQDWJEDSSICM-SSRABLICSA-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: 470.74

Molecular Weight (Monoisotopic): 470.3760

AlogP: 6.90

#Rotatable Bonds: 8

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: 5.61

CX LogD: 5.61

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 2.58

References

1. Masuno H, Yamamoto K, Wang X, Choi M, Ooizumi H, Shinki T, Yamada S..  (2002)  Rational design, synthesis, and biological activity of novel conformationally restricted vitamin D analogues, (22R)- and (22S)-22-ethyl-1,25-dihydroxy-23,24-didehydro-24a,24b-dihomo-20-epivitamin D(3).,  45  (9): [PMID:11960494] [10.1021/jm0105631]

Source

Source(1):

• Scientific Literature