(2R,3S,4R,5R)-2-((R)-(4-chlorophenyl)(hydroxy)methyl)-5-(4-hydrazono-1H-pyrrolo[2,3-d]pyrimidin-7(4H)-yl)tetrahydrofuran-3,4-diol

ID: ALA4536042

Chembl Id: CHEMBL4536042

PubChem CID: 154029228

Max Phase: Preclinical

Molecular Formula: C17H18ClN5O4

Molecular Weight: 391.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H18ClN5O4/c18-9-3-1-8(2-4-9)11(24)14-12(25)13(26)17(27-14)23-6-5-10-15(22-19)20-7-21-16(10)23/h1-7,11-14,17,24-26H,19H2,(H,20,21,22)/t11-,12+,13-,14-,17-/m1/s1

Standard InChI Key:  XOAGRGZQXSOUHH-QFRSUPTLSA-N

Alternative Forms

1. Parent:

   

   ALA4536042

   ---

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: 391.82

Molecular Weight (Monoisotopic): 391.1047

AlogP: 0.15

#Rotatable Bonds: 3

Polar Surface Area: 141.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.40

CX Basic pKa: 7.78

CX LogP: 0.37

CX LogD: -0.15

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.32

Np Likeness Score: 0.57

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