5-(4-(4-((dimethylamino)methyl)-3-fluoro-1H-pyrazol-1-yl)pyrimidin-2-ylamino)-N,1-dimethyl-1H-indazole-3-carboxamide

ID: ALA4752008

Chembl Id: CHEMBL4752008

PubChem CID: 162653141

Max Phase: Preclinical

Molecular Formula: C20H22FN9O

Molecular Weight: 423.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(F)n4)n3)cc12

Standard InChI:  InChI=1S/C20H22FN9O/c1-22-19(31)17-14-9-13(5-6-15(14)29(4)26-17)24-20-23-8-7-16(25-20)30-11-12(10-28(2)3)18(21)27-30/h5-9,11H,10H2,1-4H3,(H,22,31)(H,23,24,25)

Standard InChI Key:  UXDHJZXXNJZCJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752008

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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: 423.46

Molecular Weight (Monoisotopic): 423.1931

AlogP: 1.85

#Rotatable Bonds: 6

Polar Surface Area: 105.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 6.54

CX LogP: 2.23

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.94

References

1. Grimster NP,Gingipalli L,Barlaam B,Su Q,Zheng X,Watson D,Wang H,Simpson I,Pike A,Balazs A,Boiko S,Ikeda TP,Impastato AC,Jones NH,Kawatkar S,Kemmitt P,Lamont S,Patel J,Read J,Sarkar U,Sha L,Tomlinson RC,Wang H,Wilson DM,Zehnder TE,Wang L,Wang P,Goldberg FW,Shao W,Fawell S,Dry H,Dowling JE,Edmondson SD.  (2020)  Optimization of a series of potent, selective and orally bioavailable SYK inhibitors.,  30  (19): [PMID:32717371] [10.1016/j.bmcl.2020.127433]

Source

Source(1):

• Scientific Literature