(1R,2S,3R,5S)-3-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-(2-amino-7-quinolyl)ethyl]cyclopentane-1,2-diol

ID: ALA5094644

PubChem CID: 166633126

Max Phase: Preclinical

Molecular Formula: C26H28N8O2

Molecular Weight: 484.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cn([C@@H]3C[C@H](CCc4ccc5ccc(N)nc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1

Standard InChI:  InChI=1S/C26H28N8O2/c1-33-11-17(10-31-33)18-12-34(26-22(18)25(28)29-13-30-26)20-9-16(23(35)24(20)36)5-3-14-2-4-15-6-7-21(27)32-19(15)8-14/h2,4,6-8,10-13,16,20,23-24,35-36H,3,5,9H2,1H3,(H2,27,32)(H2,28,29,30)/t16-,20+,23+,24-/m0/s1

Standard InChI Key:  ALKZUIQJKPZIIZ-BTECGJQVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094644

   ---

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: 484.56

Molecular Weight (Monoisotopic): 484.2335

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 153.92

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.36

CX Basic pKa: 6.61

CX LogP: 2.10

CX LogD: 2.03

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.08

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data