ID: ALA2011809

Max Phase: Preclinical

Molecular Formula: C13H14N4O

Molecular Weight: 242.28

Molecule Type: Small molecule

Representations

Synonyms (1): 1,3-Bis(3-Aminophenyl)Urea
Synonyms from Alternative Forms(1):

Canonical SMILES:  Nc1cccc(NC(=O)Nc2cccc(N)c2)c1

Standard InChI:  InChI=1S/C13H14N4O/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,14-15H2,(H2,16,17,18)

Standard InChI Key:  IKLYNYSRJGANON-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: 242.28

Molecular Weight (Monoisotopic): 242.1168

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 93.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.47

CX Basic pKa: 4.16

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -1.03

References

1. Radi M, Falchi F, Garbelli A, Samuele A, Bernardo V, Paolucci S, Baldanti F, Schenone S, Manetti F, Maga G, Botta M..  (2012)  Discovery of the first small molecule inhibitor of human DDX3 specifically designed to target the RNA binding site: towards the next generation HIV-1 inhibitors.,  22  (5): [PMID:22300661] [10.1016/j.bmcl.2011.12.135]

2. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E..  (2022)  DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches.,  65  (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755]

Source

Source(1):

• Scientific Literature