(3R,4R)-N4-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]tetrahydropyran-3,4-diamine

ID: ALA4740533

PubChem CID: 162644971

Max Phase: Preclinical

Molecular Formula: C24H27N11O2

Molecular Weight: 501.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc(-c2nn(C)c3ccc(Nc4nccc(-n5cc(N[C@@H]6CCOC[C@@H]6N)c(C)n5)n4)cc23)o1

Standard InChI:  InChI=1S/C24H27N11O2/c1-13-19(28-18-7-9-36-12-17(18)25)11-35(32-13)21-6-8-26-24(29-21)27-15-4-5-20-16(10-15)22(33-34(20)3)23-31-30-14(2)37-23/h4-6,8,10-11,17-18,28H,7,9,12,25H2,1-3H3,(H,26,27,29)/t17-,18+/m0/s1

Standard InChI Key:  HXUJMGJEVIFQIT-ZWKOTPCHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740533

   ---

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: 501.56

Molecular Weight (Monoisotopic): 501.2349

AlogP: 2.49

#Rotatable Bonds: 6

Polar Surface Area: 159.65

Molecular Species: BASE

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 9.20

CX LogP: 0.58

CX LogD: -1.20

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.45

References

1. Barlaam B,Boiko S,Boyd S,Dry H,Gingipalli L,Ikeda T,Johnson T,Kawatkar S,Lorthioir O,Pike A,Pollard H,Read J,Su Q,Wang H,Wang H,Wang L,Wang P,Edmondson SD.  (2020)  Novel potent and selective pyrazolylpyrimidine-based SYK inhibitors.,  30  (22): [PMID:32877741] [10.1016/j.bmcl.2020.127523]

Source

Source(1):

• Scientific Literature