N6-cyclopropyl-N2-(quinolin-6-yl)-9H-purine-2,6-diamine dimethanesulfonate dihydrate

ID: ALA4545915

PubChem CID: 135391000

Max Phase: Preclinical

Molecular Formula: C19H27N7O8S2

Molecular Weight: 317.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4nc[nH]c4n3)cc2c1

Standard InChI:  InChI=1S/C17H15N7.2CH4O3S.2H2O/c1-2-10-8-12(5-6-13(10)18-7-1)22-17-23-15-14(19-9-20-15)16(24-17)21-11-3-4-11;2*1-5(2,3)4;;/h1-2,5-9,11H,3-4H2,(H3,19,20,21,22,23,24);2*1H3,(H,2,3,4);2*1H2

Standard InChI Key:  FZCUKXDHZVKFFA-UHFFFAOYSA-N

Molfile:  

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M  END

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: 317.36

Molecular Weight (Monoisotopic): 317.1389

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 91.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: 4.99

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.41

References

1. He S, Li Q, Jiang X, Lu X, Feng F, Qu W, Chen Y, Sun H..  (2018)  Design of Small Molecule Autophagy Modulators: A Promising Druggable Strategy.,  61  (11): [PMID:29211480] [10.1021/acs.jmedchem.7b01019]

Source

Source(1):

• Scientific Literature