ID: ALA3654745

Max Phase: Preclinical

Molecular Formula: C20H18N6S

Molecular Weight: 374.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2n[nH]c3cc(NC(=S)NCc4ccccc4)ncc23)ccn1

Standard InChI:  InChI=1S/C20H18N6S/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)

Standard InChI Key:  ROUCQGJYRLXJDP-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: 374.47

Molecular Weight (Monoisotopic): 374.1314

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.37

CX Basic pKa: 4.49

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.67

References

1.  (2015)  Compounds that are ERK inhibitors, 

2. Lim J, Kelley EH, Methot JL, Zhou H, Petrocchi A, Chen H, Hill SE, Hinton MC, Hruza A, Jung JO, Maclean JK, Mansueto M, Naumov GN, Philippar U, Raut S, Spacciapoli P, Sun D, Siliphaivanh P..  (2016)  Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.,  59  (13): [PMID:27329786] [10.1021/acs.jmedchem.6b00708]

Source

Source(2):

• Scientific Literature
• BindingDB Database