4-{[4-(2-Fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

ID: ALA4209357

Chembl Id: CHEMBL4209357

PubChem CID: 145965423

Max Phase: Preclinical

Molecular Formula: C20H17FN6O3S2

Molecular Weight: 472.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1

Standard InChI:  InChI=1S/C20H17FN6O3S2/c1-12-25-26-20(31-12)27-32(28,29)14-8-6-13(7-9-14)23-19-22-11-10-16(24-19)18-15(21)4-3-5-17(18)30-2/h3-11H,1-2H3,(H,26,27)(H,22,23,24)

Standard InChI Key:  LRXZVWVFJCSXSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4209357

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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: 472.53

Molecular Weight (Monoisotopic): 472.0788

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 118.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.67

CX Basic pKa: 0.93

CX LogP: 3.26

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.92

References

1. Czudor Z, Balogh M, Bánhegyi P, Boros S, Breza N, Dobos J, Fábián M, Horváth Z, Illyés E, Markó P, Sipos A, Szántai-Kis C, Szokol B, Őrfi L..  (2018)  Novel compounds with potent CDK9 inhibitory activity for the treatment of myeloma.,  28  (4): [PMID:29329658] [10.1016/j.bmcl.2018.01.002]

Source

Source(1):

• Scientific Literature