ID: ALA4280187

Max Phase: Preclinical

Molecular Formula: C25H32N6O6

Molecular Weight: 512.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(=NNC1=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)c2c(C)n[nH]c2N1)C(=O)OCC

Standard InChI:  InChI=1S/C25H32N6O6/c1-7-35-23(32)19-18(15-10-12-16(13-11-15)31(5)6)17-14(4)27-29-21(17)26-22(19)30-28-20(24(33)36-8-2)25(34)37-9-3/h10-13,18,30H,7-9H2,1-6H3,(H2,26,27,29)

Standard InChI Key:  XFGMZHLWRPZCGX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 512.57

Molecular Weight (Monoisotopic): 512.2383

AlogP: 2.19

#Rotatable Bonds: 10

Polar Surface Area: 147.24

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.38

CX Basic pKa: 4.89

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.90

References

1. El-Gohary NS, Shaaban MI..  (2018)  Design, synthesis, antimicrobial, antiquorum-sensing and antitumor evaluation of new series of pyrazolopyridine derivatives.,  157  [PMID:30138804] [10.1016/j.ejmech.2018.08.008]

Source

Source(1):

• Scientific Literature