ID: ALA125436

Max Phase: Preclinical

Molecular Formula: C14H25N3O2

Molecular Weight: 267.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCNc1cc(O)nc(O)n1

Standard InChI:  InChI=1S/C14H25N3O2/c1-2-3-4-5-6-7-8-9-10-15-12-11-13(18)17-14(19)16-12/h11H,2-10H2,1H3,(H3,15,16,17,18,19)

Standard InChI Key:  QNNYHQDEQPIVEN-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: 267.37

Molecular Weight (Monoisotopic): 267.1947

AlogP: 3.44

#Rotatable Bonds: 10

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.75

CX Basic pKa: 1.52

CX LogP: 4.77

CX LogD: 4.76

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.58

References

1. Wright GE, Brown NC..  (1980)  Inhibitors of Bacillus subtilis DNA polymerase III. 6-Anilinouracils and 6-(alkylamino)uracils.,  23  (1): [PMID:6767030] [10.1021/jm00175a007]

2. Köse M, Pillaiyar T, Namasivayam V, De Filippo E, Sylvester K, Ulven T, von Kügelgen I, Müller CE..  (2020)  An Agonist Radioligand for the Proinflammatory Lipid-Activated G Protein-Coupled Receptor GPR84 Providing Structural Insights.,  63  (5): [PMID:31721581] [10.1021/acs.jmedchem.9b01339]

Source

Source(1):

• Scientific Literature