(1R,2R,3S,4R,5S)-4-(2-chloro-6-((dicyclopropylmethyl)amino)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

ID: ALA5271021

Chembl Id: CHEMBL5271021

Max Phase: Preclinical

Molecular Formula: C20H25ClN6O3

Molecular Weight: 432.91

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20-/m1/s1

Standard InChI Key:  PWANAKRSKQRVSS-WRQNOASSSA-N

Alternative Forms

1. Parent:

   

   ALA5271021

   ---

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: 432.91

Molecular Weight (Monoisotopic): 432.1677

AlogP: 1.11

#Rotatable Bonds: 6

Polar Surface Area: 125.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: 2.17

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 0.07

References

1. Jacobson KA, Salmaso V, Suresh RR, Tosh DK..  (2021)  Expanding the repertoire of methanocarba nucleosides from purinergic signaling to diverse targets.,  12  (11.0): [PMID:34825182] [10.1039/D1MD00167A]

Source

Source(1):

• Scientific Literature