ID: ALA4798916

Max Phase: Preclinical

Molecular Formula: C21H24N6O2S

Molecular Weight: 424.53

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12

Standard InChI: InChI=1S/C21H24N6O2S/c1-3-13-10-25-21(26-15-5-4-8-23-11-15)27-18(13)17-12-24-19-16(17)7-6-14(9-22)20(19)30(2,28)29/h6-7,10,12,15,23-24H,3-5,8,11H2,1-2H3,(H,25,26,27)/t15-/m0/s1

Standard InChI Key: SLIFZZITPODXKX-HNNXBMFYSA-N

Associated Targets(Human)

CDK7/Cyclin H/MNAT1 693 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

CDK12/Cyclin K 892 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

A673 619 Activities

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

HCC70 557 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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.53	Molecular Weight (Monoisotopic): 424.1681	AlogP: 2.63	#Rotatable Bonds: 5
Polar Surface Area: 123.56	Molecular Species: BASE	HBA: 7	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.68	CX Basic pKa: 9.42	CX LogP: 2.09	CX LogD: 0.09
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.58	Np Likeness Score: -1.03

References

1. (2019) Inhibitors of cyclin-dependent kinase 7 (cdk7),
2. Marineau JJ, Hamman KB, Hu S, Alnemy S, Mihalich J, Kabro A, Whitmore KM, Winter DK, Roy S, Ciblat S, Ke N, Savinainen A, Wilsily A, Malojcic G, Zahler R, Schmidt D, Bradley MJ, Waters NJ, Chuaqui C.. (2022) Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7., 65 (2.0): [PMID:34726887] [10.1021/acs.jmedchem.1c01171]