ID: ALA3350833

Max Phase: Preclinical

Molecular Formula: C29H48O4

Molecular Weight: 460.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H48O4/c1-19(8-6-15-28(3,4)33)24-12-13-25-21(9-7-16-29(24,25)5)10-11-22-18-26(31)23(14-17-30)27(32)20(22)2/h10-11,19,23-27,30-33H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26+,27+,29+/m0/s1

Standard InChI Key:  CZCUPLUKLONVFF-JCHFNWTNSA-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: 460.70

Molecular Weight (Monoisotopic): 460.3553

AlogP: 5.31

#Rotatable Bonds: 8

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 2.42

References

1. Honzawa S, Suhara Y, Nihei K, Saito N, Kishimoto S, Fujishima T, Kurihara M, Sugiura T, Waku K, Takayama H, Kittaka A..  (2003)  Concise synthesis and biological activities of 2alpha-alkyl- and 2alpha-(omega-hydroxyalkyl)-20-epi-1alpha,25-dihydroxyvitamin D3.,  13  (20): [PMID:14505658] [10.1016/s0960-894x(03)00739-x]

Source

Source(1):

• Scientific Literature