(R,S)-S-Butyl-S-[(3S,20S)-(3-hydroxypregn-7-en-20-yl)-methyl]-S-methyl-sulfonium iodide

ID: ALA596150

PubChem CID: 46225956

Max Phase: Preclinical

Molecular Formula: C27H47IOS

Molecular Weight: 419.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)[S+](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]

Standard InChI:  InChI=1S/C27H47OS.HI/c1-7-19(3)29(6)17-18(2)23-10-11-24-22-9-8-20-16-21(28)12-14-26(20,4)25(22)13-15-27(23,24)5;/h9,18-21,23-25,28H,7-8,10-17H2,1-6H3;1H/q+1;/p-1/t18-,19?,20+,21+,23-,24+,25+,26+,27-,29?;/m1./s1

Standard InChI Key:  AQVRIAXECCTILR-APYATHRJSA-M

Molfile:  

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M  CHG  2   1  -1  27   1
M  END

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

Calculated Properties

Molecular Weight: 419.74

Molecular Weight (Monoisotopic): 419.3342

AlogP: 6.61

#Rotatable Bonds: 5

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: 2.25

References

1. Renard D, Perruchon J, Giera M, Müller J, Bracher F..  (2009)  Side chain azasteroids and thiasteroids as sterol methyltransferase inhibitors in ergosterol biosynthesis.,  17  (23): [PMID:19833521] [10.1016/j.bmc.2009.09.037]

Source

Source(1):

• Scientific Literature