ID: ALA4876254

Max Phase: Preclinical

Molecular Formula: C24H18N2O4

Molecular Weight: 398.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1C1=C(Nc2ccc(C(=O)c3ccccc3)cc2)C(=O)NC1=O

Standard InChI:  InChI=1S/C24H18N2O4/c1-30-19-10-6-5-9-18(19)20-21(24(29)26-23(20)28)25-17-13-11-16(12-14-17)22(27)15-7-3-2-4-8-15/h2-14H,1H3,(H2,25,26,28,29)

Standard InChI Key:  CXBAABOAUNPLDL-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: 398.42

Molecular Weight (Monoisotopic): 398.1267

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.21

References

1. Serafim RAM, Sorrell FJ, Berger BT, Collins RJ, Vasconcelos SNS, Massirer KB, Knapp S, Bennett J, Fedorov O, Patel H, Zuercher WJ, Elkins JM..  (2021)  Discovery of a Potent Dual SLK/STK10 Inhibitor Based on a Maleimide Scaffold.,  64  (18.0): [PMID:34463505] [10.1021/acs.jmedchem.0c01579]

Source

Source(1):

• Scientific Literature