ID: ALA3087442

Max Phase: Preclinical

Molecular Formula: C18H21FN6O3S2

Molecular Weight: 452.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1

Standard InChI: InChI=1S/C18H21FN6O3S2/c1-11-16(29-18(20-2)23-11)15-14(19)10-21-17(25-15)24-12-5-4-6-13(9-12)30(26,27)22-7-8-28-3/h4-6,9-10,22H,7-8H2,1-3H3,(H,20,23)(H,21,24,25)

Standard InChI Key: CGBFAYLLULJFBW-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: 452.54	Molecular Weight (Monoisotopic): 452.1101	AlogP: 2.76	#Rotatable Bonds: 9
Polar Surface Area: 118.13	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.18	CX Basic pKa: 2.66	CX LogP: 2.07	CX LogD: 2.07
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.42	Np Likeness Score: -2.12

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]