2-[2-ethoxy-5-(4-methylpiperazine-1-sulfonyl)phenyl]-3H,4H-pyrido[2,1-h]purin-4-one

ID: ALA554480

Chembl Id: CHEMBL554480

PubChem CID: 136034783

Max Phase: Preclinical

Molecular Formula: C22H24N6O4S

Molecular Weight: 468.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccccn32)c(=O)[nH]1

Standard InChI:  InChI=1S/C22H24N6O4S/c1-3-32-17-8-7-15(33(30,31)27-12-10-26(2)11-13-27)14-16(17)20-24-21-19(22(29)25-20)23-18-6-4-5-9-28(18)21/h4-9,14H,3,10-13H2,1-2H3,(H,24,25,29)

Standard InChI Key:  VJKBZGRHXKZYNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA554480

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.54

Molecular Weight (Monoisotopic): 468.1580

AlogP: 1.57

#Rotatable Bonds: 5

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.46

CX Basic pKa: 5.97

CX LogP: 0.83

CX LogD: 0.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.82

References

1. Xia G, Li J, Peng A, Lai S, Zhang S, Shen J, Liu Z, Chen X, Ji R..  (2005)  Synthesis and phosphodiesterase 5 inhibitory activity of novel pyrido[1,2-e]purin-4(3H)-one derivatives.,  15  (11): [PMID:15878277] [10.1016/j.bmcl.2005.03.102]

Source

Source(1):

• Scientific Literature