ID: ALA5091582

Max Phase: Preclinical

Molecular Formula: C15H17F3N8

Molecular Weight: 366.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCc2cnc[nH]2)n1

Standard InChI:  InChI=1S/C15H17F3N8/c1-10-12(7-26(25-10)8-15(16,17)18)23-14-21-5-3-13(24-14)20-4-2-11-6-19-9-22-11/h3,5-7,9H,2,4,8H2,1H3,(H,19,22)(H2,20,21,23,24)

Standard InChI Key:  ZJECJFJNVHNEPD-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: 366.35

Molecular Weight (Monoisotopic): 366.1528

AlogP: 2.67

#Rotatable Bonds: 7

Polar Surface Area: 96.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 7.30

CX LogP: 1.34

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.69

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