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

ID: ALA196142

Chembl Id: CHEMBL196142

PubChem CID: 135964423

Max Phase: Preclinical

Molecular Formula: C25H30N6O4S

Molecular Weight: 510.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H30N6O4S/c1-5-35-20-10-9-18(36(33,34)30-13-11-29(12-14-30)16(2)3)15-19(20)23-27-24-22(25(32)28-23)26-21-8-6-7-17(4)31(21)24/h6-10,15-16H,5,11-14H2,1-4H3,(H,27,28,32)

Standard InChI Key:  HZBIYAYMRFNKDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA196142

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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: 510.62

Molecular Weight (Monoisotopic): 510.2049

AlogP: 3.07

#Rotatable Bonds: 6

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: 6.43

CX LogP: 3.59

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.86

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