ID: ALA5087433

Max Phase: Preclinical

Molecular Formula: C18H24F3N7O

Molecular Weight: 411.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCCNC(=O)C2CCC2)n1

Standard InChI:  InChI=1S/C18H24F3N7O/c1-12-14(10-28(27-12)11-18(19,20)21)25-17-24-9-6-15(26-17)22-7-3-8-23-16(29)13-4-2-5-13/h6,9-10,13H,2-5,7-8,11H2,1H3,(H,23,29)(H2,22,24,25,26)

Standard InChI Key:  OWARBDRHHIUQAF-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: 411.43

Molecular Weight (Monoisotopic): 411.1994

AlogP: 3.01

#Rotatable Bonds: 9

Polar Surface Area: 96.76

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: 4.52

CX LogP: 2.06

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.82

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