2-(5-(4-(2-(5-amino-8-(furan-2-yl)-2-oxothiazolo[5,4-e][1,2,4]triazolo[1,5-c]pyrimidin-3(2H)-yl)ethyl)piperazin-1-yl)-2,4-difluorophenyl)acetamide

ID: ALA4741609

PubChem CID: 162645933

Max Phase: Preclinical

Molecular Formula: C24H23F2N9O3S

Molecular Weight: 555.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F

Standard InChI:  InChI=1S/C24H23F2N9O3S/c25-14-12-15(26)16(10-13(14)11-18(27)36)33-6-3-32(4-7-33)5-8-34-21-19(39-24(34)37)22-29-20(17-2-1-9-38-17)31-35(22)23(28)30-21/h1-2,9-10,12H,3-8,11H2,(H2,27,36)(H2,28,30)

Standard InChI Key:  SGVRZSJMQKGITO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4741609

   ---

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): 555.1613

AlogP: 1.47

#Rotatable Bonds: 7

Polar Surface Area: 153.81

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: 2.99

CX LogD: 2.95

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.76

References

1. Yu F,Zhu C,Xie Q,Wang Y.  (2020)  Adenosine A Receptor Antagonists for Cancer Immunotherapy.,  63  (21): [PMID:32667814] [10.1021/acs.jmedchem.0c00237]

Source

Source(1):

• Scientific Literature