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

ID: ALA4465375

Chembl Id: CHEMBL4465375

PubChem CID: 155531170

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O4

Molecular Weight: 400.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12

Standard InChI:  InChI=1S/C19H17ClN4O4/c1-2-9-7-24(18-12(9)17(21)22-8-23-18)19-15(27)14(26)16(28-19)13(25)10-3-5-11(20)6-4-10/h1,3-8,13-16,19,25-27H,(H2,21,22,23)/t13-,14+,15-,16-,19-/m1/s1

Standard InChI Key:  NJWHFGKLLBVQAN-PPLBCVRQSA-N

Alternative Forms

1. Parent:

   

   ALA4465375

   ---

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: 400.82

Molecular Weight (Monoisotopic): 400.0938

AlogP: 1.00

#Rotatable Bonds: 3

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.40

CX Basic pKa: 4.93

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: 0.33

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]

Source

Source(1):

• Scientific Literature