SID17403221

ID: ALA1569345

Chembl Id: CHEMBL1569345

PubChem CID: 582518

Max Phase: Preclinical

Molecular Formula: C15H16N2O3S2

Molecular Weight: 336.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCOCC1

Standard InChI:  InChI=1S/C15H16N2O3S2/c18-13-11-3-1-2-4-12(11)14(19)17(13)7-10-22-15(21)16-5-8-20-9-6-16/h1-4H,5-10H2

Standard InChI Key:  GYGKIASSAZMTDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1569345

   2-Phthalimidoethyl 4-morpholinecarbodithioate

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: 336.44

Molecular Weight (Monoisotopic): 336.0602

AlogP: 1.63

#Rotatable Bonds: 3

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays