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

ID: ALA4870980

PubChem CID: 156094451

Max Phase: Preclinical

Molecular Formula: C29H29N9O4

Molecular Weight: 567.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(c2nnn(C)n2)N2CCN(C(=O)c3cc(-c4nc5cc(NC(C)=O)ccc5o4)ccn3)CC2)cc1

Standard InChI:  InChI=1S/C29H29N9O4/c1-18(39)31-21-6-9-25-23(17-21)32-28(42-25)20-10-11-30-24(16-20)29(40)38-14-12-37(13-15-38)26(27-33-35-36(2)34-27)19-4-7-22(41-3)8-5-19/h4-11,16-17,26H,12-15H2,1-3H3,(H,31,39)

Standard InChI Key:  DTGOKBMWKDDFSE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870980

   ---

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: 567.61

Molecular Weight (Monoisotopic): 567.2343

AlogP: 2.93

#Rotatable Bonds: 7

Polar Surface Area: 144.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.78

CX Basic pKa: 3.48

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -1.66

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