ID: ALA5179716

Max Phase: Preclinical

Molecular Formula: C21H23N7O4

Molecular Weight: 437.46

Representations

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

Standard InChI:  InChI=1S/C21H23N7O4/c1-13-8-9-16(32-13)19-15-11-23-28(20(15)26-21(22)25-19)12-14-5-4-7-18(24-14)31-10-3-2-6-17(29)27-30/h4-5,7-9,11,30H,2-3,6,10,12H2,1H3,(H,27,29)(H2,22,25,26)

Standard InChI Key:  OUWGVHNEPISDJV-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: 2.47

#Rotatable Bonds: 9

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: 1.67

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -1.44

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