ID: ALA1429474

Max Phase: Preclinical

Molecular Formula: C16H19N3O2S2

Molecular Weight: 349.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSc1ncnc2sc3c(c12)CCC3)NCC1CCCO1

Standard InChI:  InChI=1S/C16H19N3O2S2/c20-13(17-7-10-3-2-6-21-10)8-22-15-14-11-4-1-5-12(11)23-16(14)19-9-18-15/h9-10H,1-8H2,(H,17,20)

Standard InChI Key:  GXCCSRFNIZFAJX-UHFFFAOYSA-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: 349.48

Molecular Weight (Monoisotopic): 349.0919

AlogP: 2.57

#Rotatable Bonds: 5

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.42

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -2.45

References

1. PubChem BioAssay data set, 

2. Hosokawa-Muto J, Kamatari YO, Nakamura HK, Kuwata K..  (2009)  Variety of antiprion compounds discovered through an in silico screen based on cellular-form prion protein structure: Correlation between antiprion activity and binding affinity.,  53  (2): [PMID:19015328] [10.1128/aac.01112-08]

3. Pagadala NS, Bjorndahl TC, Joyce M, Wishart DS, Syed K, Landi A..  (2017)  The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells.,  25  (20): [PMID:28951092] [10.1016/j.bmc.2017.09.024]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays