3-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-6-methyl-2H-2,4,4b,9-tetraaza-fluoren-1-one

ID: ALA196700

Chembl Id: CHEMBL196700

PubChem CID: 135964426

Max Phase: Preclinical

Molecular Formula: C23H26N6O4S

Molecular Weight: 482.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3ccc(C)cn3c2n1

Standard InChI:  InChI=1S/C23H26N6O4S/c1-4-33-18-7-6-16(34(31,32)28-11-9-27(3)10-12-28)13-17(18)21-25-22-20(23(30)26-21)24-19-8-5-15(2)14-29(19)22/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26,30)

Standard InChI Key:  FPBIJZDJUGYNBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA196700

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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: 482.57

Molecular Weight (Monoisotopic): 482.1736

AlogP: 2.29

#Rotatable Bonds: 5

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: 5.97

CX LogP: 3.17

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.80

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