ID: ALA3318030

Max Phase: Preclinical

Molecular Formula: C21H20N6O

Molecular Weight: 372.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1

Standard InChI:  InChI=1S/C21H20N6O/c1-27-14-17(13-24-27)16-11-19-18(23-12-16)7-8-20(25-19)26-21(28)22-10-9-15-5-3-2-4-6-15/h2-8,11-14H,9-10H2,1H3,(H2,22,25,26,28)

Standard InChI Key:  AEBGAQZHEWUQER-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: 372.43

Molecular Weight (Monoisotopic): 372.1699

AlogP: 3.39

#Rotatable Bonds: 5

Polar Surface Area: 84.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 2.57

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.00

References

1. Defaux J, Antoine M, Logé C, Le Borgne M, Schuster T, Seipelt I, Aicher B, Teifel M, Günther E, Gerlach M, Marchand P..  (2014)  Discovery of (7-aryl-1,5-naphthyridin-2-yl)ureas as dual inhibitors of ERK2 and Aurora B kinases with antiproliferative activity against cancer cells.,  24  (16): [PMID:25022204] [10.1016/j.bmcl.2014.06.078]

Source

Source(1):

• Scientific Literature