7-(2-Amino-5-((6-amino-4-(5-methylfuran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-methyl)phenoxy)-N-hydroxyheptanamide

ID: ALA5204735

Chembl Id: CHEMBL5204735

PubChem CID: 168294499

Max Phase: Preclinical

Molecular Formula: C24H29N7O4

Molecular Weight: 479.54

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(OCCCCCCC(=O)NO)c2)o1

Standard InChI:  InChI=1S/C24H29N7O4/c1-15-7-10-19(35-15)22-17-13-27-31(23(17)29-24(26)28-22)14-16-8-9-18(25)20(12-16)34-11-5-3-2-4-6-21(32)30-33/h7-10,12-13,33H,2-6,11,14,25H2,1H3,(H,30,32)(H2,26,28,29)

Standard InChI Key:  AURVZVCNNNFNKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204735

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.54

Molecular Weight (Monoisotopic): 479.2281

AlogP: 3.44

#Rotatable Bonds: 11

Polar Surface Area: 167.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 4.39

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: -1.13

References

1. Zhang J, Luo Z, Duan W, Yang K, Ling L, Yan W, Liu R, Wüthrich K, Jiang H, Xie C, Cheng J..  (2022)  Dual-acting antitumor agents targeting the A_2A adenosine receptor and histone deacetylases: Design and synthesis of 4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine derivatives.,  236  [PMID:35390714] [10.1016/j.ejmech.2022.114326]

Source

Source(1):

• Scientific Literature