ID: ALA565973

Max Phase: Preclinical

Molecular Formula: C30H50O4

Molecular Weight: 474.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O

Standard InChI:  InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h10,12-13,20,24-28,31-34H,6-9,11,14-19H2,1-5H3/b13-12-/t20-,24+,25-,26-,27-,28-,30-/m1/s1

Standard InChI Key:  UYXIMRMCJVSSFB-FDTDFCBPSA-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: 474.73

Molecular Weight (Monoisotopic): 474.3709

AlogP: 5.70

#Rotatable Bonds: 10

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: 4.22

CX LogD: 4.22

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: 2.22

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