(R)-5-(4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy)-1-(5-methylthiophen-2-yl)pentan-1-one

ID: ALA4445068

Chembl Id: CHEMBL4445068

PubChem CID: 3011805

Max Phase: Preclinical

Molecular Formula: C20H23NO3S

Molecular Weight: 357.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)CCCCOc2ccc(C3=N[C@H](C)CO3)cc2)s1

Standard InChI:  InChI=1S/C20H23NO3S/c1-14-13-24-20(21-14)16-7-9-17(10-8-16)23-12-4-3-5-18(22)19-11-6-15(2)25-19/h6-11,14H,3-5,12-13H2,1-2H3/t14-/m1/s1

Standard InChI Key:  NNXORJFGYVDZDR-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4445068

   5-[4-[(4R)-4-methyl-4,5-dihydrooxazol-2-yl]phenoxy]-1-(5-methyl-2-thienyl)pentan-1-one

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

Calculated Properties

Molecular Weight: 357.48

Molecular Weight (Monoisotopic): 357.1399

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 47.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.73

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -0.66

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