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

ID: ALA3609534

Chembl Id: CHEMBL3609534

PubChem CID: 765389

Max Phase: Preclinical

Molecular Formula: C17H20N2O2S2

Molecular Weight: 348.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCCCCC1

Standard InChI:  InChI=1S/C17H20N2O2S2/c20-15-13-7-3-4-8-14(13)16(21)19(15)11-12-23-17(22)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2

Standard InChI Key:  NRQNIJUBQRRAID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3609534

   2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 1-azepanecarbodithioate

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: 348.49

Molecular Weight (Monoisotopic): 348.0966

AlogP: 3.18

#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: 3.46

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.14

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