ID: ALA565982

Max Phase: Preclinical

Molecular Formula: C30H50O5

Molecular Weight: 490.73

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](OCCCO)[C@@H]1O

Standard InChI:  InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h10-12,20,24-28,31-34H,6-9,13-19H2,1-5H3/b12-11-/t20-,24-,25-,26-,27-,28+,30-/m1/s1

Standard InChI Key:  KXLYTOWHSZWHSQ-GCFJWCLWSA-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: 490.73

Molecular Weight (Monoisotopic): 490.3658

AlogP: 5.08

#Rotatable Bonds: 11

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: 2.16

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