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

ID: ALA371343

Chembl Id: CHEMBL371343

PubChem CID: 135964428

Max Phase: Preclinical

Molecular Formula: C23H25BrN6O4S

Molecular Weight: 561.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3ccc(Br)c(C)n3c2n1

Standard InChI:  InChI=1S/C23H25BrN6O4S/c1-4-34-18-7-5-15(35(32,33)29-11-9-28(3)10-12-29)13-16(18)21-26-22-20(23(31)27-21)25-19-8-6-17(24)14(2)30(19)22/h5-8,13H,4,9-12H2,1-3H3,(H,26,27,31)

Standard InChI Key:  SYJKTEZKCOXGJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA371343

   ---

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: 561.46

Molecular Weight (Monoisotopic): 560.0841

AlogP: 3.06

#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: 3.60

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.65

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