N-((3R,4R)-1-(2-(allylthio)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ID: ALA5287388

Chembl Id: CHEMBL5287388

Max Phase: Preclinical

Molecular Formula: C22H27N9S

Molecular Weight: 449.59

Names and Identifiers

Canonical SMILES:  C=CCSc1nc2nc(C)cc(N3CC[C@@H](C)[C@@H](N(C)c4ncnc5[nH]ccc45)C3)n2n1

Standard InChI:  InChI=1S/C22H27N9S/c1-5-10-32-22-27-21-26-15(3)11-18(31(21)28-22)30-9-7-14(2)17(12-30)29(4)20-16-6-8-23-19(16)24-13-25-20/h5-6,8,11,13-14,17H,1,7,9-10,12H2,2-4H3,(H,23,24,25)/t14-,17+/m1/s1

Standard InChI Key:  ILWPAVURZYNMFJ-PBHICJAKSA-N

Alternative Forms

1. Parent:

   

   ALA5287388

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.59

Molecular Weight (Monoisotopic): 449.2110

AlogP: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 91.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.56

CX Basic pKa: 6.44

CX LogP: 4.35

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.54

References

1. Shi XJ, Wang S, Li XJ, Yuan XH, Cao LJ, Yu B, Liu HM..  (2020)  Discovery of tofacitinib derivatives as orally active antitumor agents based on the scaffold hybridization strategy.,  203  [PMID:32682202] [10.1016/j.ejmech.2020.112601]

Source

Source(1):

• Scientific Literature