ID: ALA4464014

Max Phase: Preclinical

Molecular Formula: C19H18N6O2S

Molecular Weight: 394.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C19H18N6O2S/c1-13-9-15(7-8-20-13)19-16-12-21-18(10-17(16)23-24-19)25-28(26,27)22-11-14-5-3-2-4-6-14/h2-10,12,22H,11H2,1H3,(H,21,25)(H,23,24)

Standard InChI Key:  FPWWAEKIUQVAOY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.46

Molecular Weight (Monoisotopic): 394.1212

AlogP: 2.77

#Rotatable Bonds: 6

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.11

CX Basic pKa: 4.45

CX LogP: 1.49

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.39

References

1. 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(1):

• Scientific Literature