ID: ALA2324116

Max Phase: Preclinical

Molecular Formula: C21H18N4O2

Molecular Weight: 358.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C(N)=O)c1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1

Standard InChI:  InChI=1S/C21H18N4O2/c1-12(21(22)27)14-4-3-13-5-6-19-18(20(26)17(13)7-14)8-15(9-23-19)16-10-24-25(2)11-16/h3-12H,1-2H3,(H2,22,27)

Standard InChI Key:  NTHLVSPRDLDFRH-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: 358.40

Molecular Weight (Monoisotopic): 358.1430

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 90.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.07

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.99

References

1. Northrup AB, Katcher MH, Altman MD, Chenard M, Daniels MH, Deshmukh SV, Falcone D, Guerin DJ, Hatch H, Li C, Lu W, Lutterbach B, Allison TJ, Patel SB, Reilly JF, Reutershan M, Rickert KW, Rosenstein C, Soisson SM, Szewczak AA, Walker D, Wilson K, Young JR, Pan BS, Dinsmore CJ..  (2013)  Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met.,  56  (6): [PMID:23379595] [10.1021/jm301619u]

Source

Source(1):

• Scientific Literature