ID: ALA5088930

Max Phase: Preclinical

Molecular Formula: C20H24BrN7O

Molecular Weight: 458.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc1c[nH]cn1

Standard InChI:  InChI=1S/C20H24BrN7O/c21-18-12-24-20(27-19(18)23-5-4-17-11-22-14-25-17)26-16-3-1-2-15(10-16)13-28-6-8-29-9-7-28/h1-3,10-12,14H,4-9,13H2,(H,22,25)(H2,23,24,26,27)

Standard InChI Key:  IOYFYUOBKSQTFF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.36

Molecular Weight (Monoisotopic): 457.1226

AlogP: 3.19

#Rotatable Bonds: 8

Polar Surface Area: 90.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa: 7.04

CX LogP: 2.65

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.62

References

1. Drewry DH, Annor-Gyamfi JK, Wells CI, Pickett JE, Dederer V, Preuss F, Mathea S, Axtman AD..  (2022)  Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.,  65  (2.0): [PMID:34333981] [10.1021/acs.jmedchem.1c00440]

Source

Source(1):

• Scientific Literature