1-(5-Chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(7-(1-ethoxyethyl)-2-methylthiazolo[5,4-b]pyridin-6-yl)urea

ID: ALA4784899

Chembl Id: CHEMBL4784899

PubChem CID: 134209159

Max Phase: Preclinical

Molecular Formula: C19H19ClN8O2S

Molecular Weight: 458.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12

Standard InChI:  InChI=1S/C19H19ClN8O2S/c1-4-30-10(2)15-14(9-22-18-16(15)25-11(3)31-18)27-19(29)26-12-7-13(20)17(21-8-12)28-23-5-6-24-28/h5-10H,4H2,1-3H3,(H2,26,27,29)

Standard InChI Key:  XMGYABGGMNRNSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784899

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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: 458.94

Molecular Weight (Monoisotopic): 458.1040

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 119.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.13

CX Basic pKa: 0.07

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.75

References

1. Scott DA,Hatcher JM,Liu H,Fu M,Du G,Fontán L,Us I,Casalena G,Qiao Q,Wu H,Melnick A,Gray NS.  (2019)  Quinoline and thiazolopyridine allosteric inhibitors of MALT1.,  29  (14.0): [PMID:31129051] [10.1016/j.bmcl.2019.05.040]

Source

Source(1):

• Scientific Literature