4-((7-(Cyclohexylmethoxy)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)amino)benzenesulfonamide

ID: ALA4092981

Chembl Id: CHEMBL4092981

PubChem CID: 137654694

Max Phase: Preclinical

Molecular Formula: C17H21N7O3S

Molecular Weight: 403.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1

Standard InChI:  InChI=1S/C17H21N7O3S/c18-28(25,26)13-8-6-12(7-9-13)19-17-20-15-14(22-24-23-15)16(21-17)27-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,18,25,26)(H2,19,20,21,22,23,24)

Standard InChI Key:  HQGOXGMCHYWWCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4092981

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Molecule Features

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

Calculated Properties

Molecular Weight: 403.47

Molecular Weight (Monoisotopic): 403.1427

AlogP: 2.10

#Rotatable Bonds: 6

Polar Surface Area: 148.77

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.91

CX Basic pKa: 0.31

CX LogP: 3.02

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.43

References

1. Coxon CR, Anscombe E, Harnor SJ, Martin MP, Carbain B, Golding BT, Hardcastle IR, Harlow LK, Korolchuk S, Matheson CJ, Newell DR, Noble ME, Sivaprakasam M, Tudhope SJ, Turner DM, Wang LZ, Wedge SR, Wong C, Griffin RJ, Endicott JA, Cano C..  (2017)  Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.,  60  (5): [PMID:28005359] [10.1021/acs.jmedchem.6b01254]

Source

Source(1):

• Scientific Literature