ID: ALA5186826

Max Phase: Preclinical

Molecular Formula: C14H15N5O

Molecular Weight: 269.31

Representations

Canonical SMILES:  OCCNc1nc(Nc2ccccc2)nc2[nH]ccc12

Standard InChI:  InChI=1S/C14H15N5O/c20-9-8-16-13-11-6-7-15-12(11)18-14(19-13)17-10-4-2-1-3-5-10/h1-7,20H,8-9H2,(H3,15,16,17,18,19)

Standard InChI Key:  ZNSGJYNUXQQBIZ-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: 269.31

Molecular Weight (Monoisotopic): 269.1277

AlogP: 2.11

#Rotatable Bonds: 5

Polar Surface Area: 85.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.27

CX Basic pKa: 6.75

CX LogP: 2.01

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -1.12

References

1. Wang C, Xia J, Lei Y, Lu R, Zhang M, Lv H, Hong Q, Lu T, Chen Y, Li H..  (2022)  Synthesis and biological evaluation of 7H-pyrrolo [2,3-d] pyrimidine derivatives as potential p21-activated kinase 4 (PAK4) inhibitors.,  60  [PMID:35272236] [10.1016/j.bmc.2022.116700]

Source

Source(1):

• Scientific Literature