ID: ALA5079601

Max Phase: Preclinical

Molecular Formula: C21H28F3N7O

Molecular Weight: 451.50

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1

Standard InChI: InChI=1S/C21H28F3N7O/c1-13-17(11-31(30-13)12-21(22,23)24)28-20-27-10-16(14-6-7-14)18(29-20)25-8-3-9-26-19(32)15-4-2-5-15/h10-11,14-15H,2-9,12H2,1H3,(H,26,32)(H2,25,27,28,29)

Standard InChI Key: MHPBLCYPFBBOND-UHFFFAOYSA-N

Associated Targets(Human)

Serine/threonine-protein kinase 17A 1791 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serine/threonine-protein kinase c-TAK1 2532 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP/microtubule affinity-regulating kinase 4 1536 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serine/threonine-protein kinase TBK1 3746 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Dual specificity mitogen-activated protein kinase kinase 5 650 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serine/threonine-protein kinase ULK3 913 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP kinase signal-integrating kinase 2 3518 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 451.50	Molecular Weight (Monoisotopic): 451.2307	AlogP: 3.88	#Rotatable Bonds: 10
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: 10.65	CX Basic pKa: 4.32	CX LogP: 2.84	CX LogD: 2.84
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.47	Np Likeness Score: -1.58

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]