ID: ALA2112463

Max Phase: Preclinical

Molecular Formula: C17H20N2O3

Molecular Weight: 300.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncc(O[C@H]3CC4CCC3C4)nc2cc1OC

Standard InChI:  InChI=1S/C17H20N2O3/c1-20-15-7-12-13(8-16(15)21-2)19-17(9-18-12)22-14-6-10-3-4-11(14)5-10/h7-11,14H,3-6H2,1-2H3/t10?,11?,14-/m0/s1

Standard InChI Key:  JXHVPOHWUDYYJU-MGULZYLOSA-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: 300.36

Molecular Weight (Monoisotopic): 300.1474

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 53.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.65

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.15

References

1. Myers MR, He W, Hanney B, Setzer N, Maguire MP, Zulli A, Bilder G, Galzcinski H, Amin D, Needle S, Spada AP..  (2003)  Potent quinoxaline-based inhibitors of PDGF receptor tyrosine kinase activity. Part 1: SAR exploration and effective bioisosteric replacement of a phenyl substituent.,  13  (18): [PMID:12941341] [10.1016/s0960-894x(03)00654-1]

Source

Source(1):

• Scientific Literature