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

ID: ALA5094610

PubChem CID: 166632188

Max Phase: Preclinical

Molecular Formula: C26H27FN8O3

Molecular Weight: 518.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cn(C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1

Standard InChI:  InChI=1S/C26H27FN8O3/c1-3-29-20-7-5-14-4-6-15(8-17(14)33-20)37-11-19-23(36)22(27)26(38-19)35-9-16(18-10-34(2)13-32-18)21-24(28)30-12-31-25(21)35/h4-10,12-13,19,22-23,26,36H,3,11H2,1-2H3,(H,29,33)(H2,28,30,31)/t19-,22+,23-,26-/m1/s1

Standard InChI Key:  LUOQYHYFHBUMIB-XQZLXVFMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094610

   ---

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: 518.55

Molecular Weight (Monoisotopic): 518.2190

AlogP: 3.07

#Rotatable Bonds: 7

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: 2.67

CX LogD: 2.60

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.21

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data