ID: ALA5188108

Max Phase: Preclinical

Molecular Formula: C21H23N7O4

Molecular Weight: 437.46

Representations

Canonical SMILES:  Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCC(=O)NO)n3)c2n1

Standard InChI:  InChI=1S/C21H23N7O4/c22-21-25-19(16-7-5-11-31-16)15-12-23-28(20(15)26-21)13-14-6-4-9-18(24-14)32-10-3-1-2-8-17(29)27-30/h4-7,9,11-12,30H,1-3,8,10,13H2,(H,27,29)(H2,22,25,26)

Standard InChI Key:  CMGJPVLKHNPFFV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 437.46

Molecular Weight (Monoisotopic): 437.1812

AlogP: 2.56

#Rotatable Bonds: 10

Polar Surface Area: 154.21

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 3.39

CX LogP: 1.91

CX LogD: 1.90

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: -1.46

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