ID: ALA577479

Max Phase: Preclinical

Molecular Formula: C31H52O3

Molecular Weight: 472.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H]1[C@H](O)CC(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)=C(C)[C@H]1O

Standard InChI:  InChI=1S/C31H52O3/c1-7-8-13-25-28(32)20-24(22(3)29(25)33)15-14-23-12-10-19-31(6)26(16-17-27(23)31)21(2)11-9-18-30(4,5)34/h12,14-15,21,25-29,32-34H,7-11,13,16-20H2,1-6H3/b15-14-/t21-,25+,26-,27-,28-,29-,31-/m1/s1

Standard InChI Key:  MJVSIPKVLHNTOB-WIPUGECPSA-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: 472.75

Molecular Weight (Monoisotopic): 472.3916

AlogP: 7.12

#Rotatable Bonds: 10

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: 6.11

CX LogD: 6.11

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: 2.09

References

1. Sawada D, Katayama T, Tsukuda Y, Saito N, Takano M, Saito H, Takagi K, Ochiai E, Ishizuka S, Takenouchi K, Kittaka A..  (2009)  Synthesis of 2alpha-substituted-14-epi-previtamin D3 and its genomic activity.,  19  (18): [PMID:19692243] [10.1016/j.bmcl.2009.07.112]

Source

Source(1):

• Scientific Literature