ID: ALA4875006

Max Phase: Preclinical

Molecular Formula: C22H15N3O3S

Molecular Weight: 401.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2ccsc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O

Standard InChI:  InChI=1S/C22H15N3O3S/c1-28-18-10-14(15-7-8-29-12-15)5-6-17(18)19-20(22(27)25-21(19)26)24-16-4-2-3-13(9-16)11-23/h2-10,12H,1H3,(H2,24,25,26,27)

Standard InChI Key:  NBNLBGGBQKQXBJ-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: 401.45

Molecular Weight (Monoisotopic): 401.0834

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 91.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.54

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.12

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