ID: ALA5276296

Max Phase: Preclinical

Molecular Formula: C19H17N3O4

Molecular Weight: 351.36

Representations

Canonical SMILES:  CN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O

Standard InChI:  InChI=1S/C19H17N3O4/c1-22(2)19(26)12-9-6-10-13(16(12)23)21-15-14(17(24)18(15)25)20-11-7-4-3-5-8-11/h3-10,20-21,23H,1-2H3

Standard InChI Key:  UJNRJTAYSRLEJD-UHFFFAOYSA-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: 351.36

Molecular Weight (Monoisotopic): 351.1219

AlogP: 2.18

#Rotatable Bonds: 5

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.06

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.86

References

1. Ronchetti R, Moroni G, Carotti A, Gioiello A, Camaioni E..  (2021)  Recent advances in urea- and thiourea-containing compounds: focus on innovative approaches in medicinal chemistry and organic synthesis.,  12  (7.0): [PMID:34355177] [10.1039/D1MD00058F]

Source

Source(1):

• Scientific Literature