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

ID: ALA5094481

PubChem CID: 166634800

Max Phase: Preclinical

Molecular Formula: C26H30FN9O4

Molecular Weight: 551.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc(C(=O)N5CCNCC5)c(N)c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1

Standard InChI:  InChI=1S/C26H30FN9O4/c1-34-7-4-18(33-34)16-11-36(24-20(16)23(29)31-13-32-24)26-21(27)22(37)19(40-26)12-39-14-2-3-15(17(28)10-14)25(38)35-8-5-30-6-9-35/h2-4,7,10-11,13,19,21-22,26,30,37H,5-6,8-9,12,28H2,1H3,(H2,29,31,32)/t19-,21+,22-,26-/m1/s1

Standard InChI Key:  ZPTMVJANLZCQEW-INGGGZDUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094481

   ---

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: 551.58

Molecular Weight (Monoisotopic): 551.2405

AlogP: 0.72

#Rotatable Bonds: 6

Polar Surface Area: 171.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.71

CX Basic pKa: 7.91

CX LogP: 0.99

CX LogD: 0.41

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.55

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data