N-(2-(2-(4-((2-fluorophenyl)(2-methyl-2H-tetrazol-5-yl)methyl)piperazine-1-carbonyl)pyridin-4-yl)benzo[d]oxazol-5-yl)acetamide

ID: ALA4873645

PubChem CID: 156094050

Max Phase: Preclinical

Molecular Formula: C28H26FN9O3

Molecular Weight: 555.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5nnn(C)n5)c5ccccc5F)CC4)c3)nc2c1

Standard InChI:  InChI=1S/C28H26FN9O3/c1-17(39)31-19-7-8-24-22(16-19)32-27(41-24)18-9-10-30-23(15-18)28(40)38-13-11-37(12-14-38)25(26-33-35-36(2)34-26)20-5-3-4-6-21(20)29/h3-10,15-16,25H,11-14H2,1-2H3,(H,31,39)

Standard InChI Key:  HXOXFFWIMOHIPZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873645

   ---

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: 555.57

Molecular Weight (Monoisotopic): 555.2143

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 135.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.78

CX Basic pKa: 3.02

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -1.93

References

1. Wang A, Li Y, Lv K, Gao R, Wang A, Yan H, Qin X, Xu S, Ma C, Jiang J, Wei Z, Zhang K, Liu M..  (2021)  Optimization and SAR research at the piperazine and phenyl rings of JNJ4796 as new anti-influenza A virus agents, part 1.,  222  [PMID:34126455] [10.1016/j.ejmech.2021.113591]

Source

Source(1):

• Scientific Literature