ID: ALA3350697

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-/m1/s1

Standard InChI Key:  CZCUPLUKLONVFF-WOOJAFFDSA-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. Suhara Y, Nihei KI, Tanigawa H, Fujishima T, Konno K, Nakagawa K, Okano T, Takayama H..  (2000)  Syntheses and biological evaluation of novel 2alpha-substituted 1alpha,25-dihydroxyvitamin D3 analogues.,  10  (10): [PMID:10843234] [10.1016/s0960-894x(00)00189-x]

2. 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