1-(5-Chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl)urea

ID: ALA4789469

Chembl Id: CHEMBL4789469

PubChem CID: 142425529

Max Phase: Preclinical

Molecular Formula: C21H19ClFN7O2

Molecular Weight: 455.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12

Standard InChI:  InChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31)

Standard InChI Key:  NQVBBLHAWXZJRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789469

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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: 455.88

Molecular Weight (Monoisotopic): 455.1273

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 106.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.30

CX Basic pKa: 2.59

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.61

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