3-[2-Ethoxy-5-(4-ethyl-piperazine-1-sulfonyl)-phenyl]-5-methyl-2H-2,4,4b,9-tetraaza-fluoren-1-one

ID: ALA426650

Chembl Id: CHEMBL426650

PubChem CID: 135964429

Max Phase: Preclinical

Molecular Formula: C24H28N6O4S

Molecular Weight: 496.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2nc3cccc(C)n3c2n1

Standard InChI:  InChI=1S/C24H28N6O4S/c1-4-28-11-13-29(14-12-28)35(32,33)17-9-10-19(34-5-2)18(15-17)22-26-23-21(24(31)27-22)25-20-8-6-7-16(3)30(20)23/h6-10,15H,4-5,11-14H2,1-3H3,(H,26,27,31)

Standard InChI Key:  OKNUWYISANFWFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA426650

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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: 496.59

Molecular Weight (Monoisotopic): 496.1893

AlogP: 2.68

#Rotatable Bonds: 6

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.07

CX Basic pKa: 6.19

CX LogP: 3.18

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.90

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