ID: ALA5084750

Max Phase: Preclinical

Molecular Formula: C20H22F3N7O2S

Molecular Weight: 481.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCc2ccc(S(N)(=O)=O)cc2)n1

Standard InChI:  InChI=1S/C20H22F3N7O2S/c1-12-17(10-30(29-12)11-20(21,22)23)27-19-26-9-16(14-4-5-14)18(28-19)25-8-13-2-6-15(7-3-13)33(24,31)32/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3,(H2,24,31,32)(H2,25,26,27,28)

Standard InChI Key:  MKXAPJAJZRQNMB-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: 481.50

Molecular Weight (Monoisotopic): 481.1508

AlogP: 3.42

#Rotatable Bonds: 8

Polar Surface Area: 127.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.08

CX Basic pKa: 4.28

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

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