ID: ALA3087446

Max Phase: Preclinical

Molecular Formula: C20H22FN7OS

Molecular Weight: 427.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1

Standard InChI: InChI=1S/C20H22FN7OS/c1-12-18(30-19(22)24-12)17-16(21)11-23-20(26-17)25-14-4-3-5-15(10-14)28-8-6-27(7-9-28)13(2)29/h3-5,10-11H,6-9H2,1-2H3,(H2,22,24)(H,23,25,26)

Standard InChI Key: DLENXRXJIRCJJB-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: 427.51	Molecular Weight (Monoisotopic): 427.1591	AlogP: 3.04	#Rotatable Bonds: 4
Polar Surface Area: 100.27	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.66	CX Basic pKa: 3.90	CX LogP: 2.17	CX LogD: 2.17
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.66	Np Likeness Score: -1.88

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]