SID26667275

ID: ALA1494303

Chembl Id: CHEMBL1494303

Cas Number: 371210-26-3

PubChem CID: 1932249

Max Phase: Preclinical

Molecular Formula: C21H23N3O3

Molecular Weight: 365.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c(C)[nH]c2c1

Standard InChI:  InChI=1S/C21H23N3O3/c1-14-5-6-16-17(12-14)22-15(2)20(16)18(25)13-23-7-9-24(10-8-23)21(26)19-4-3-11-27-19/h3-6,11-12,22H,7-10,13H2,1-2H3

Standard InChI Key:  VMGUWRHRHRBXFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1494303

   1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

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: 365.43

Molecular Weight (Monoisotopic): 365.1739

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 69.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: 4.81

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

2. Velnati S, Ruffo E, Massarotti A, Talmon M, Varma KSS, Gesu A, Fresu LG, Snow AL, Bertoni A, Capello D, Tron GC, Graziani A, Baldanzi G..  (2019)  Identification of a novel DGKα inhibitor for XLP-1 therapy by virtual screening.,  164  [PMID:30611057] [10.1016/j.ejmech.2018.12.061]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays