(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]tetrahydrofuran-3,4-diol

ID: ALA4783377

Chembl Id: CHEMBL4783377

PubChem CID: 130418842

Max Phase: Preclinical

Molecular Formula: C20H30N6O3

Molecular Weight: 402.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC2(CCCN2C[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1

Standard InChI:  InChI=1S/C20H30N6O3/c1-24-9-5-20(6-10-24)4-2-7-25(20)11-14-15(27)16(28)19(29-14)26-8-3-13-17(21)22-12-23-18(13)26/h3,8,12,14-16,19,27-28H,2,4-7,9-11H2,1H3,(H2,21,22,23)/t14-,15-,16-,19-/m1/s1

Standard InChI Key:  UJBWICUCTXANPU-YKTARERQSA-N

Alternative Forms

1. Parent:

   

   ALA4783377

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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: 402.50

Molecular Weight (Monoisotopic): 402.2379

AlogP: 0.19

#Rotatable Bonds: 3

Polar Surface Area: 112.90

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: 9.80

CX LogP: -0.21

CX LogD: -3.15

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: 0.50

References

1. Pande V,Sun W,Beke L,Berthelot D,Brehmer D,Brown D,Corbera J,Irving S,Meerpoel L,Nys T,Parade M,Robinson C,Sommen C,Viellevoye M,Wu T,Thuring JW.  (2020)  A Chemical Probe for the Methyl Transferase PRMT5 with a Novel Binding Mode.,  11  (11): [PMID:33214833] [10.1021/acsmedchemlett.0c00355]

Source

Source(1):

• Scientific Literature