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

ID: ALA5090592

PubChem CID: 149572260

Max Phase: Preclinical

Molecular Formula: C22H21N9O3

Molecular Weight: 459.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2c(cnn2CCN2CCc3ccc(C(=O)NO)cc3C2)c2nc(-c3ccco3)nn12

Standard InChI:  InChI=1S/C22H21N9O3/c23-22-26-19-16(20-25-18(27-31(20)22)17-2-1-9-34-17)11-24-30(19)8-7-29-6-5-13-3-4-14(21(32)28-33)10-15(13)12-29/h1-4,9-11,33H,5-8,12H2,(H2,23,26)(H,28,32)

Standard InChI Key:  ZUIXKIVDGVFYKM-UHFFFAOYSA-N

Molfile:  

 
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   38.1881  -11.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0078  -13.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9670  -11.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0466  -13.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3055  -14.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0174  -15.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4172  -15.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5090592

   ---

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: 459.47

Molecular Weight (Monoisotopic): 459.1767

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 152.63

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa: 7.43

CX LogP: 1.49

CX LogD: 1.29

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.88

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