5-[[[2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]-9H-purin-6-yl]amino]methyl]-1H-pyridin-2-one

ID: ALA4555782

Chembl Id: CHEMBL4555782

PubChem CID: 155557209

Max Phase: Preclinical

Molecular Formula: C22H22N8O2

Molecular Weight: 430.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CCNc3nc(NCc4ccc(=O)[nH]c4)c4nc[nH]c4n3)c[nH]c2c1

Standard InChI:  InChI=1S/C22H22N8O2/c1-32-15-3-4-16-14(11-24-17(16)8-15)6-7-23-22-29-20(19-21(30-22)28-12-27-19)26-10-13-2-5-18(31)25-9-13/h2-5,8-9,11-12,24H,6-7,10H2,1H3,(H,25,31)(H3,23,26,27,28,29,30)

Standard InChI Key:  FYNQORHKRPUAMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555782

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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: 430.47

Molecular Weight (Monoisotopic): 430.1866

AlogP: 2.80

#Rotatable Bonds: 8

Polar Surface Area: 136.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: 6.61

CX LogP: 1.37

CX LogD: 1.35

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.62

References

1. Wormald MM, Ernst G, Wei H, Barrow JC..  (2019)  Synthesis and characterization of novel isoform-selective IP6K1 inhibitors.,  29  (19): [PMID:31445853] [10.1016/j.bmcl.2019.126628]

Source

Source(1):

• Scientific Literature