ID: ALA1631213

Max Phase: Preclinical

Molecular Formula: C17H15N3O2S

Molecular Weight: 325.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1Cc2ccccc2N1C(=O)COc1ncnc2sccc12

Standard InChI:  InChI=1S/C17H15N3O2S/c1-11-8-12-4-2-3-5-14(12)20(11)15(21)9-22-16-13-6-7-23-17(13)19-10-18-16/h2-7,10-11H,8-9H2,1H3

Standard InChI Key:  SZWQQVLDJAKLMD-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: 325.39

Molecular Weight (Monoisotopic): 325.0885

AlogP: 3.05

#Rotatable Bonds: 3

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa: 1.67

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -2.06

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