4-((6-(4-Methoxybenzyl)-2-morpholino-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino)benzenesulfonamide

ID: ALA4533571

PubChem CID: 155547162

Max Phase: Preclinical

Molecular Formula: C24H26N6O5S

Molecular Weight: 510.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2Cc3c(Nc4ccc(S(N)(=O)=O)cc4)nc(N4CCOCC4)nc3C2=O)cc1

Standard InChI:  InChI=1S/C24H26N6O5S/c1-34-18-6-2-16(3-7-18)14-30-15-20-21(23(30)31)27-24(29-10-12-35-13-11-29)28-22(20)26-17-4-8-19(9-5-17)36(25,32)33/h2-9H,10-15H2,1H3,(H2,25,32,33)(H,26,27,28)

Standard InChI Key:  JKPHTWWYYOVWHD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533571

   ---

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: 510.58

Molecular Weight (Monoisotopic): 510.1685

AlogP: 1.87

#Rotatable Bonds: 7

Polar Surface Area: 139.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.70

CX Basic pKa: 4.03

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -1.44

References

1. Vincetti P, Kaptein SJF, Costantino G, Neyts J, Radi M..  (2019)  Scaffold Morphing Approach To Expand the Toolbox of Broad-Spectrum Antivirals Blocking Dengue/Zika Replication.,  10  (4): [PMID:30996796] [10.1021/acsmedchemlett.8b00583]

Source

Source(1):

• Scientific Literature