1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

ID: ALA5204063

Chembl Id: CHEMBL5204063

PubChem CID: 68083605

Max Phase: Preclinical

Molecular Formula: C21H20N4O4

Molecular Weight: 392.42

Names and Identifiers

Canonical SMILES:  COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12

Standard InChI:  InChI=1S/C21H20N4O4/c1-29-16-7-8-22-19-17(16)15(13-23-19)18(26)21(28)25-11-9-24(10-12-25)20(27)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,22,23)

Standard InChI Key:  XRIAXBXIFGJSJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204063

   1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.42

Molecular Weight (Monoisotopic): 392.1485

AlogP: 1.74

#Rotatable Bonds: 4

Polar Surface Area: 95.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.37

CX Basic pKa: 3.89

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.88

References

1. Governa P, Manetti F..  (2022)  Recent research results have converted gp120 binders to a therapeutic option for the treatment of HIV-1 infection. A medicinal chemistry point of view.,  229  [PMID:34992041] [10.1016/j.ejmech.2021.114078]

Source

Source(1):

• Scientific Literature