ID: ALA4218961

Max Phase: Preclinical

Molecular Formula: C22H24N2O6S

Molecular Weight: 444.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C)c1

Standard InChI:  InChI=1S/C22H24N2O6S/c1-12-19(15-11-14(26-2)7-8-16(15)27-3)23-22(31-12)24-21(25)13-9-17(28-4)20(30-6)18(10-13)29-5/h7-11H,1-6H3,(H,23,24,25)

Standard InChI Key:  CSLMAOGNSJGVMG-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: 444.51

Molecular Weight (Monoisotopic): 444.1355

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 88.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.01

References

1. 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