(1S,2R,3S,4R,5S)-4-(2-chloro-6-((dicyclopropylmethyl)amino)-9H-purin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

ID: ALA5286886

Chembl Id: CHEMBL5286886

Max Phase: Preclinical

Molecular Formula: C19H24ClN5O3

Molecular Weight: 405.89

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24ClN5O3/c20-18-23-16(22-11(8-1-2-8)9-3-4-9)12-17(24-18)25(7-21-12)13-10-5-19(10,6-26)15(28)14(13)27/h7-11,13-15,26-28H,1-6H2,(H,22,23,24)/t10-,13-,14+,15+,19-/m1/s1

Standard InChI Key:  HOGXFHNYQVRCAK-FZCXUOGJSA-N

Alternative Forms

1. Parent:

   

   ALA5286886

   ---

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: 405.89

Molecular Weight (Monoisotopic): 405.1568

AlogP: 1.36

#Rotatable Bonds: 6

Polar Surface Area: 116.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.24

CX Basic pKa: 1.73

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: 0.46

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