ID: ALA3087436

Max Phase: Preclinical

Molecular Formula: C22H24N8OS

Molecular Weight: 448.56

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1

Standard InChI: InChI=1S/C22H24N8OS/c1-14-19(32-22(24-2)26-14)18-16(12-23)13-25-21(28-18)27-17-6-4-5-15(11-17)20(31)30-9-7-29(3)8-10-30/h4-6,11,13H,7-10H2,1-3H3,(H,24,26)(H,25,27,28)

Standard InChI Key: ROGLCZFAMZYZJO-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: 448.56	Molecular Weight (Monoisotopic): 448.1794	AlogP: 2.95	#Rotatable Bonds: 5
Polar Surface Area: 110.07	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.77	CX Basic pKa: 6.89	CX LogP: 2.15	CX LogD: 2.03
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.61	Np Likeness Score: -1.94

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]