4-((1H-1,2,4-triazol-1-yl)methyl)-4-(2,6-difluorobenzyl)-2-(4-(thiophen-3-yl)phenyl)-4,5-dihydrooxazole

ID: ALA5200713

Chembl Id: CHEMBL5200713

PubChem CID: 168290793

Max Phase: Preclinical

Molecular Formula: C23H18F2N4OS

Molecular Weight: 436.49

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1

Standard InChI:  InChI=1S/C23H18F2N4OS/c24-20-2-1-3-21(25)19(20)10-23(12-29-15-26-14-27-29)13-30-22(28-23)17-6-4-16(5-7-17)18-8-9-31-11-18/h1-9,11,14-15H,10,12-13H2

Standard InChI Key:  PGLGNKLQRKIVSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200713

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.49

Molecular Weight (Monoisotopic): 436.1169

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 52.30

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.52

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.22

References

1. Yin W, Liu L, Jiang H, Wu T, Cui H, Zhang Y, Gao Z, Sun Y, Qin Q, Zhao L, Su X, Zhao D, Cheng M..  (2022)  Design, synthesis, and evaluation of novel 3-thiophene derivatives as potent fungistatic and fungicidal reagents based on a conformational restriction strategy.,  233  [PMID:35255313] [10.1016/j.ejmech.2022.114195]

Source

Source(1):

• Scientific Literature