[2-amino-4-[[(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methoxy]phenyl]-piperazin-1-yl-methanone

ID: ALA5094620

PubChem CID: 166632521

Max Phase: Preclinical

Molecular Formula: C22H26FN7O4

Molecular Weight: 471.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cc(OC[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@@H](F)[C@@H]2O)ccc1C(=O)N1CCNCC1

Standard InChI:  InChI=1S/C22H26FN7O4/c23-17-18(31)16(34-22(17)30-6-3-14-19(25)27-11-28-20(14)30)10-33-12-1-2-13(15(24)9-12)21(32)29-7-4-26-5-8-29/h1-3,6,9,11,16-18,22,26,31H,4-5,7-8,10,24H2,(H2,25,27,28)/t16-,17+,18-,22-/m1/s1

Standard InChI Key:  BAFAQOCPQINWRE-WYADAEROSA-N

Molfile:  

 
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 28 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094620

   ---

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: 471.49

Molecular Weight (Monoisotopic): 471.2030

AlogP: 0.32

#Rotatable Bonds: 5

Polar Surface Area: 153.78

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 7.99

CX LogP: 0.53

CX LogD: -0.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.19

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data