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

ID: ALA5171672

Chembl Id: CHEMBL5171672

PubChem CID: 168269635

Max Phase: Preclinical

Molecular Formula: C23H27N7O4

Molecular Weight: 465.51

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCCC(=O)NO)n2)o1

Standard InChI:  InChI=1S/C23H27N7O4/c1-15-10-11-18(34-15)21-17-13-25-30(22(17)28-23(24)27-21)14-16-7-6-9-20(26-16)33-12-5-3-2-4-8-19(31)29-32/h6-7,9-11,13,32H,2-5,8,12,14H2,1H3,(H,29,31)(H2,24,27,28)

Standard InChI Key:  ZRDDVKHINJTHNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171672

   ---

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: 465.51

Molecular Weight (Monoisotopic): 465.2125

AlogP: 3.25

#Rotatable Bonds: 11

Polar Surface Area: 154.21

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 3.39

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -1.32

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