ID: ALA1631211

Max Phase: Preclinical

Molecular Formula: C18H18N2OS2

Molecular Weight: 342.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(NC(=O)c2cc3c(s2)CCCC3)sc2c1CCCC2

Standard InChI:  InChI=1S/C18H18N2OS2/c19-10-13-12-6-2-4-8-15(12)23-18(13)20-17(21)16-9-11-5-1-3-7-14(11)22-16/h9H,1-8H2,(H,20,21)

Standard InChI Key:  KBAIMRGUHGKBAH-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: 342.49

Molecular Weight (Monoisotopic): 342.0861

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.03

CX Basic pKa:

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.36

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