ID: ALA3318029

Max Phase: Preclinical

Molecular Formula: C20H18N6O

Molecular Weight: 358.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1

Standard InChI:  InChI=1S/C20H18N6O/c1-26-13-16(12-23-26)15-9-18-17(21-11-15)7-8-19(24-18)25-20(27)22-10-14-5-3-2-4-6-14/h2-9,11-13H,10H2,1H3,(H2,22,24,25,27)

Standard InChI Key:  BQCBWCAJXUXWIA-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: 358.41

Molecular Weight (Monoisotopic): 358.1542

AlogP: 3.35

#Rotatable Bonds: 4

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: 11.77

CX Basic pKa: 2.57

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -2.17

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