(2R,3R,4S,5R)-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((R)-(4-chlorophenyl)(hydroxy)methyl)tetrahydrofuran-3,4-diol

ID: ALA4585781

Chembl Id: CHEMBL4585781

PubChem CID: 122497020

Max Phase: Preclinical

Molecular Formula: C17H17ClN4O4

Molecular Weight: 376.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)11(23)14-12(24)13(25)17(26-14)22-6-5-10-15(19)20-7-21-16(10)22/h1-7,11-14,17,23-25H,(H2,19,20,21)/t11-,12+,13-,14-,17-/m1/s1

Standard InChI Key:  ITEKIFMGFZAFPM-QFRSUPTLSA-N

Alternative Forms

1. Parent:

   

   ALA4585781

   ---

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: 376.80

Molecular Weight (Monoisotopic): 376.0938

AlogP: 1.02

#Rotatable Bonds: 3

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.40

CX Basic pKa: 6.51

CX LogP: 1.11

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: 0.56

References

1. Lin H, Luengo JI..  (2019)  Nucleoside protein arginine methyltransferase 5 (PRMT5) inhibitors.,  29  (11): [PMID:30956011] [10.1016/j.bmcl.2019.03.042]

2. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L..  (2022)  Medicinal chemistry strategies targeting PRMT5 for cancer therapy.,  244  [PMID:36274274] [10.1016/j.ejmech.2022.114842]

Source

Source(1):

• Scientific Literature