ID: ALA1631116

Max Phase: Preclinical

Molecular Formula: C19H24N2O2S

Molecular Weight: 344.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2cc3c(cc2nc1SCCN1CCCCC1)OCCO3

Standard InChI:  InChI=1S/C19H24N2O2S/c1-14-11-15-12-17-18(23-9-8-22-17)13-16(15)20-19(14)24-10-7-21-5-3-2-4-6-21/h11-13H,2-10H2,1H3

Standard InChI Key:  VGMUYOYHJSNUON-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: 344.48

Molecular Weight (Monoisotopic): 344.1558

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 34.59

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.71

CX LogP: 3.99

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.42

References

1. 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]

2. 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(1):

• Scientific Literature