(2R,3R,4S,5R)-5-(4-amino-5-(1H-pyrazol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-((2-(azetidin-1-yl)quinolin-7-yloxy)methyl)-4-fluorotetrahydrofuran-3-ol

ID: ALA4861007

PubChem CID: 156327033

Max Phase: Preclinical

Molecular Formula: C26H25FN8O3

Molecular Weight: 516.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(-n1cccn1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F

Standard InChI:  InChI=1S/C26H25FN8O3/c27-22-23(36)19(13-37-16-5-3-15-4-6-20(32-17(15)11-16)33-8-2-9-33)38-26(22)34-12-18(35-10-1-7-31-35)21-24(28)29-14-30-25(21)34/h1,3-7,10-12,14,19,22-23,26,36H,2,8-9,13H2,(H2,28,29,30)/t19-,22+,23-,26-/m1/s1

Standard InChI Key:  WNEFJCINASUYMQ-XQZLXVFMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861007

   ---

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: 516.54

Molecular Weight (Monoisotopic): 516.2034

AlogP: 2.63

#Rotatable Bonds: 6

Polar Surface Area: 129.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 7.21

CX LogP: 2.78

CX LogD: 2.73

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.99

References

1. Sabnis RW..  (2021)  Novel METTL3 Modulators for Treating Acute Myeloid Leukemia (AML).,  12  (7.0): [PMID:34267869] [10.1021/acsmedchemlett.1c00280]

2.  (2021)  Mettl3 modulators, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data