2-(1,3-dioxoisoindolin-2-yl)ethyl pyrrolidine-1-carbodithioate

ID: ALA3609535

Chembl Id: CHEMBL3609535

PubChem CID: 575233

Max Phase: Preclinical

Molecular Formula: C15H16N2O2S2

Molecular Weight: 320.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCCC1

Standard InChI:  InChI=1S/C15H16N2O2S2/c18-13-11-5-1-2-6-12(11)14(19)17(13)9-10-21-15(20)16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2

Standard InChI Key:  APLDYKPWASILQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3609535

   2-Phthalimidoethyl 1-pyrrolidinecarbodithioate

Molecule Features

Natural Product: Yes

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: 320.44

Molecular Weight (Monoisotopic): 320.0653

AlogP: 2.40

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.23

References

1. Guo S, Huang W, Zhang J, Wang Y..  (2015)  Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target.,  25  (17): [PMID:26199121] [10.1016/j.bmcl.2015.07.005]

Source

Source(1):

• Scientific Literature