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

ID: ALA4856985

PubChem CID: 156327034

Max Phase: Preclinical

Molecular Formula: C27H26FN7O4

Molecular Weight: 531.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1coc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1

Standard InChI:  InChI=1S/C27H26FN7O4/c1-14-11-38-26(32-14)17-10-35(25-21(17)24(29)30-13-31-25)27-22(28)23(36)19(39-27)12-37-16-5-3-15-4-6-20(33-18(15)9-16)34-7-2-8-34/h3-6,9-11,13,19,22-23,27,36H,2,7-8,12H2,1H3,(H2,29,30,31)/t19-,22+,23-,27-/m1/s1

Standard InChI Key:  LSEFEXOHUPJOTB-HTCVQUQYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4856985

   ---

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: 531.55

Molecular Weight (Monoisotopic): 531.2030

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 137.58

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: 7.05

CX LogP: 2.79

CX LogD: 2.75

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -0.50

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