ID: ALA5196802

Max Phase: Preclinical

Molecular Formula: C22H24N6O4

Molecular Weight: 436.47

Representations

Canonical SMILES:  Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCC(=O)NO)c2)o1

Standard InChI:  InChI=1S/C22H24N6O4/c1-14-8-9-18(32-14)20-17-12-24-28(21(17)26-22(23)25-20)13-15-5-4-6-16(11-15)31-10-3-2-7-19(29)27-30/h4-6,8-9,11-12,30H,2-3,7,10,13H2,1H3,(H,27,29)(H2,23,25,26)

Standard InChI Key:  VGPWNNYVQUWXJT-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: 436.47

Molecular Weight (Monoisotopic): 436.1859

AlogP: 3.08

#Rotatable Bonds: 9

Polar Surface Area: 141.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 1.83

CX LogP: 2.21

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -1.41

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