ID: ALA1494303

Max Phase: Preclinical

Molecular Formula: C21H23N3O3

Molecular Weight: 365.43

Molecule Type: Small molecule

Representations

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

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

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: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

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