ID: ALA579065

Max Phase: Preclinical

Molecular Formula: C34H50O3

Molecular Weight: 506.77

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](Cc2ccccc2)[C@@H]1O

Standard InChI:  InChI=1S/C34H50O3/c1-23(11-9-19-33(3,4)37)29-17-18-30-26(14-10-20-34(29,30)5)15-16-27-22-31(35)28(32(36)24(27)2)21-25-12-7-6-8-13-25/h6-8,12-16,23,28-32,35-37H,9-11,17-22H2,1-5H3/b16-15-/t23-,28+,29-,30-,31-,32-,34-/m1/s1

Standard InChI Key:  UVVMFGMGCPCMEZ-YNBFBCMKSA-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: 506.77

Molecular Weight (Monoisotopic): 506.3760

AlogP: 7.17

#Rotatable Bonds: 9

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: 1.90

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