4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)ethyl)-N-(2-aminophenyl)benzamide

ID: ALA5076343

PubChem CID: 163196437

Max Phase: Preclinical

Molecular Formula: C25H21N9O2

Molecular Weight: 479.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1

Standard InChI:  InChI=1S/C25H21N9O2/c26-18-4-1-2-5-19(18)29-24(35)16-9-7-15(8-10-16)11-12-33-22-17(14-28-33)23-30-21(20-6-3-13-36-20)32-34(23)25(27)31-22/h1-10,13-14H,11-12,26H2,(H2,27,31)(H,29,35)

Standard InChI Key:  DZRIVOQHNGLBGP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.3257  -13.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0079  -12.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2997  -10.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1961  -11.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  4  1  0
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 35 30  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5076343

   ---

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: 479.50

Molecular Weight (Monoisotopic): 479.1818

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 155.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.29

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.85

References

1. Yan W, Ling L, Wu Y, Yang K, Liu R, Zhang J, Zhao S, Zhong G, Zhao S, Jiang H, Xie C, Cheng J..  (2021)  Structure-Based Design of Dual-Acting Compounds Targeting Adenosine A_2A Receptor and Histone Deacetylase as Novel Tumor Immunotherapeutic Agents.,  64  (22.0): [PMID:34783558] [10.1021/acs.jmedchem.1c01155]

Source

Source(1):

• Scientific Literature