ID: ALA4525235

Max Phase: Preclinical

Molecular Formula: C22H19NO2S2

Molecular Weight: 393.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)c2cccc(CSc3ccc(C4=NCCO4)cc3)c2)s1

Standard InChI:  InChI=1S/C22H19NO2S2/c1-15-5-10-20(27-15)21(24)18-4-2-3-16(13-18)14-26-19-8-6-17(7-9-19)22-23-11-12-25-22/h2-10,13H,11-12,14H2,1H3

Standard InChI Key:  PISXYWUAVKNTPZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 393.53

Molecular Weight (Monoisotopic): 393.0857

AlogP: 5.36

#Rotatable Bonds: 6

Polar Surface Area: 38.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.76

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.34

References

1. Madia VN, Messore A, Pescatori L, Saccoliti F, Tudino V, De Leo A, Scipione L, Fiore L, Rhoden E, Manetti F, Oberste MS, Di Santo R, Costi R..  (2019)  In Vitro Antiviral Activity of New Oxazoline Derivatives as Potent Poliovirus Inhibitors.,  62  (2): [PMID:30512950] [10.1021/acs.jmedchem.8b01482]

Source

Source(1):

• Scientific Literature