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

ID: ALA5288127

Chembl Id: CHEMBL5288127

Max Phase: Preclinical

Molecular Formula: C18H29N5OS

Molecular Weight: 363.53

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1

Standard InChI Key:  HXJWTLYUDABXFG-CABCVRRESA-N

Alternative Forms

1. Parent:

   

   ALA5288127

   ---

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: 363.53

Molecular Weight (Monoisotopic): 363.2093

AlogP: 2.65

#Rotatable Bonds: 9

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: 2.55

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.36

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