ID: ALA5271498

Max Phase: Preclinical

Molecular Formula: C17H22N2O3

Molecular Weight: 242.32

Representations

Canonical SMILES:  CC(=O)O.NC[C@@H](O)CN(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C15H18N2O.C2H4O2/c16-11-15(18)12-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2(3)4/h1-10,15,18H,11-12,16H2;1H3,(H,3,4)/t15-;/m1./s1

Standard InChI Key:  SRVHRRJQVORLRD-XFULWGLBSA-N

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

Properties

Molecular Weight: 242.32

Molecular Weight (Monoisotopic): 242.1419

AlogP: 2.14

#Rotatable Bonds: 5

Polar Surface Area: 49.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 2.21

CX LogD: 0.61

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -0.24

References

1. Riva V, Garbelli A, Brai A, Casiraghi F, Fazi R, Trivisani CI, Boccuto A, Saladini F, Vicenti I, Martelli F, Zazzi M, Giannecchini S, Dreassi E, Botta M, Maga G..  (2020)  Unique Domain for a Unique Target: Selective Inhibitors of Host Cell DDX3X to Fight Emerging Viruses.,  63  (17.0): [PMID:32787106] [10.1021/acs.jmedchem.0c01039]

Source

Source(1):

• Scientific Literature