ID: ALA3087440

Max Phase: Preclinical

Molecular Formula: C20H23FN6O3S2

Molecular Weight: 478.58

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1

Standard InChI: InChI=1S/C20H23FN6O3S2/c1-12-4-5-14(10-16(12)32(28,29)27-6-8-30-9-7-27)25-19-23-11-15(21)17(26-19)18-13(2)24-20(22-3)31-18/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)(H,23,25,26)

Standard InChI Key: JADZIABDRVBRMR-UHFFFAOYSA-N

Associated Targets(Human)

MCF7 126967 Activities

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

HCT-116 91556 Activities

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

Cyclin-dependent kinase 7/ cyclin H 714 Activities

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

CDK2/Cyclin A2 2260 Activities

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

Cyclin-dependent kinase 1/cyclin B1 1887 Activities

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

CDK9/cyclin T1 2643 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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 478.58	Molecular Weight (Monoisotopic): 478.1257	AlogP: 3.16	#Rotatable Bonds: 6
Polar Surface Area: 109.34	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.97	CX Basic pKa: 2.66	CX LogP: 2.64	CX LogD: 2.64
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.56	Np Likeness Score: -2.23

References

1. Shao H, Shi S, Foley DW, Lam F, Abbas AY, Liu X, Huang S, Jiang X, Baharin N, Fischer PM, Wang S.. (2013) Synthesis, structure-activity relationship and biological evaluation of 2,4,5-trisubstituted pyrimidine CDK inhibitors as potential anti-tumour agents., 70 [PMID:24185375] [10.1016/j.ejmech.2013.08.052]