[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

ID: ALA4530491

Chembl Id: CHEMBL4530491

PubChem CID: 134586817

Max Phase: Preclinical

Molecular Formula: C21H25ClN8O3S

Molecular Weight: 505.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)CC1

Standard InChI:  InChI=1S/C21H25ClN8O3S/c1-29-6-8-30(9-7-29)21-27-17(13-26-20-24-11-16(22)12-25-20)10-19(28-21)33-18-4-2-15(3-5-18)14-34(23,31)32/h2-5,10-12H,6-9,13-14H2,1H3,(H2,23,31,32)(H,24,25,26)

Standard InChI Key:  LRFRFPXTINGVPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530491

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 505.00

Molecular Weight (Monoisotopic): 504.1459

AlogP: 1.86

#Rotatable Bonds: 8

Polar Surface Area: 139.46

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.99

CX Basic pKa: 7.15

CX LogP: 1.78

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.82

References

1. Romero FA, Jones CT, Xu Y, Fenaux M, Halcomb RL..  (2020)  The Race to Bash NASH: Emerging Targets and Drug Development in a Complex Liver Disease.,  63  (10): [PMID:31930920] [10.1021/acs.jmedchem.9b01701]

Source

Source(1):

• Scientific Literature