4-(6-(3-Methoxyphenyl)-9H-purin-2-ylamino)benzenesulfonamide

ID: ALA4081027

Chembl Id: CHEMBL4081027

PubChem CID: 137646645

Max Phase: Preclinical

Molecular Formula: C18H16N6O3S

Molecular Weight: 396.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C18H16N6O3S/c1-27-13-4-2-3-11(9-13)15-16-17(21-10-20-16)24-18(23-15)22-12-5-7-14(8-6-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)

Standard InChI Key:  OBXSZLDWWVUSSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4081027

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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: 396.43

Molecular Weight (Monoisotopic): 396.1005

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 135.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: 2.70

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.36

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