(3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((propylthio)methyl)pyrrolidin-3-ol

ID: ALA5288917

Chembl Id: CHEMBL5288917

Max Phase: Preclinical

Molecular Formula: C15H23N5OS

Molecular Weight: 321.45

Names and Identifiers

Canonical SMILES:  CCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

Standard InChI:  InChI=1S/C15H23N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,17,21H,2-3,5-8H2,1H3,(H2,16,18,19)/t11-,12+/m1/s1

Standard InChI Key:  YGQSDNLCIHWEMD-NEPJUHHUSA-N

Alternative Forms

1. Parent:

   

   ALA5288917

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.45

Molecular Weight (Monoisotopic): 321.1623

AlogP: 1.48

#Rotatable Bonds: 6

Polar Surface Area: 91.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 8.37

CX LogP: 1.22

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.52

References

1. Ghobadi E, Ghanbarimasir Z, Emami S..  (2021)  A review on the structures and biological activities of anti-Helicobacter pylori agents.,  223  [PMID:34218084] [10.1016/j.ejmech.2021.113669]

Source

Source(1):

• Scientific Literature