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

ID: ALA196063

Chembl Id: CHEMBL196063

PubChem CID: 135964422

Max Phase: Preclinical

Molecular Formula: C22H23BrN6O4S

Molecular Weight: 547.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H23BrN6O4S/c1-3-33-17-6-5-15(34(31,32)28-10-8-27(2)9-11-28)12-16(17)20-25-21-19(22(30)26-20)24-18-7-4-14(23)13-29(18)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,26,30)

Standard InChI Key:  SZTTWQCCKOJGGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA196063

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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: 547.44

Molecular Weight (Monoisotopic): 546.0685

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.07

CX Basic pKa: 5.97

CX LogP: 3.44

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.78

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