(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[[2-(methylamino)-7-quinolyl]oxymethyl]tetrahydrofuran-3-ol

ID: ALA5094753

PubChem CID: 156326992

Max Phase: Preclinical

Molecular Formula: C25H25FN8O3

Molecular Weight: 504.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1

Standard InChI:  InChI=1S/C25H25FN8O3/c1-28-19-6-4-13-3-5-14(9-17(13)31-19)36-11-18-22(35)21(26)25(37-18)34-10-15(16-7-8-33(2)32-16)20-23(27)29-12-30-24(20)34/h3-10,12,18,21-22,25,35H,11H2,1-2H3,(H,28,31)(H2,27,29,30)/t18-,21+,22-,25-/m1/s1

Standard InChI Key:  ULXUXJDDHMJRSZ-LALUYCJQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094753

   ---

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: 504.53

Molecular Weight (Monoisotopic): 504.2034

AlogP: 2.68

#Rotatable Bonds: 6

Polar Surface Area: 138.16

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 7.19

CX LogP: 2.63

CX LogD: 2.57

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.51

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data