ID: ALA5189321

Max Phase: Preclinical

Molecular Formula: C22H25N7O4

Molecular Weight: 451.49

Representations

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

Standard InChI:  InChI=1S/C22H25N7O4/c1-14-9-10-17(33-14)20-16-12-24-29(21(16)27-22(23)26-20)13-15-6-5-8-19(25-15)32-11-4-2-3-7-18(30)28-31/h5-6,8-10,12,31H,2-4,7,11,13H2,1H3,(H,28,30)(H2,23,26,27)

Standard InChI Key:  FCIAWMPGAVAUAC-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: 451.49

Molecular Weight (Monoisotopic): 451.1968

AlogP: 2.86

#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: 2.11

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -1.36

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