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

ID: ALA4062554

Chembl Id: CHEMBL4062554

PubChem CID: 137634367

Max Phase: Preclinical

Molecular Formula: C19H23N5O3S

Molecular Weight: 401.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1

Standard InChI:  InChI=1S/C19H23N5O3S/c20-28(25,26)15-8-6-14(7-9-15)22-19-23-17-16(10-11-21-17)18(24-19)27-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H2,20,25,26)(H2,21,22,23,24)

Standard InChI Key:  NJZMZGLYZQNCHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4062554

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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: 401.49

Molecular Weight (Monoisotopic): 401.1522

AlogP: 3.31

#Rotatable Bonds: 6

Polar Surface Area: 122.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.67

CX Basic pKa: 5.04

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.20

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