N-(2-chloro-4-methylthiophen-3-yl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide

ID: ALA4867844

Chembl Id: CHEMBL4867844

PubChem CID: 146500970

Max Phase: Preclinical

Molecular Formula: C20H24ClN7O2S2

Molecular Weight: 494.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1

Standard InChI:  InChI=1S/C20H24ClN7O2S2/c1-12-11-31-18(21)17(12)26-19(30)14-10-22-20(32-14)25-15-9-16(24-13(2)23-15)28-5-3-27(4-6-28)7-8-29/h9-11,29H,3-8H2,1-2H3,(H,26,30)(H,22,23,24,25)

Standard InChI Key:  JKDJAOQUTMBBQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4867844

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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: 494.05

Molecular Weight (Monoisotopic): 493.1121

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 106.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.51

CX Basic pKa: 7.19

CX LogP: 3.57

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -2.18

References

1.  (2020)  Heterocyclic kinase inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data