ID: ALA4873631

Max Phase: Preclinical

Molecular Formula: C23H19N3O3

Molecular Weight: 385.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1C1=C(Nc2ccc(Nc3ccccc3)cc2)C(=O)NC1=O

Standard InChI:  InChI=1S/C23H19N3O3/c1-29-19-10-6-5-9-18(19)20-21(23(28)26-22(20)27)25-17-13-11-16(12-14-17)24-15-7-3-2-4-8-15/h2-14,24H,1H3,(H2,25,26,27,28)

Standard InChI Key:  KZRKLOQHZJQWRB-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: 385.42

Molecular Weight (Monoisotopic): 385.1426

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa: 2.04

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.18

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