ID: ALA2347575

Max Phase: Preclinical

Molecular Formula: C20H27ClN6O2

Molecular Weight: 418.93

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O

Standard InChI: InChI=1S/C20H27ClN6O2/c1-5-15(12(4)28)24-20-25-18(17-19(26-20)27(10-23-17)11(2)3)22-9-13-8-14(21)6-7-16(13)29/h6-8,10-12,15,28-29H,5,9H2,1-4H3,(H2,22,24,25,26)/t12?,15-/m1/s1

Standard InChI Key: FKSQALHWIWYQJQ-WPZCJLIBSA-N

Associated Targets(Human)

K562 73714 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

CDK9/cyclin T1 2643 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

HOS 906 Activities

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

G-361 890 Activities

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

CCRF-CEM 65223 Activities

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

MCF7 126967 Activities

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

Cyclin-dependent kinase 2/cyclin E1 1877 Activities

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

Cyclin-dependent kinase 77 Activities

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

Cyclin-dependent kinase 5/CDK5 activator 1 3697 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: 418.93	Molecular Weight (Monoisotopic): 418.1884	AlogP: 3.95	#Rotatable Bonds: 8
Polar Surface Area: 108.12	Molecular Species: NEUTRAL	HBA: 8	HBD: 4
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.66	CX Basic pKa: 5.20	CX LogP: 3.61	CX LogD: 3.58
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.44	Np Likeness Score: -0.72

References

1. Zatloukal M, Jorda R, Gucký T, Řezníčková E, Voller J, Pospíšil T, Malínková V, Adamcová H, Kryštof V, Strnad M.. (2013) Synthesis and in vitro biological evaluation of 2,6,9-trisubstituted purines targeting multiple cyclin-dependent kinases., 61 [PMID:22770608] [10.1016/j.ejmech.2012.06.036]