ID: ALA4459179

Max Phase: Preclinical

Molecular Formula: C21H18N4O4

Molecular Weight: 390.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C21H18N4O4/c1-2-3-18(26)24-15-8-9-17-16(10-15)20(28)21(29)25(17)12-19(27)23-14-6-4-13(11-22)5-7-14/h4-10H,2-3,12H2,1H3,(H,23,27)(H,24,26)

Standard InChI Key:  DBSYSCLKUDTZDV-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: 390.40

Molecular Weight (Monoisotopic): 390.1328

AlogP: 2.46

#Rotatable Bonds: 6

Polar Surface Area: 119.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.57

References

1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G..  (2019)  Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma.,  27  (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009]

Source

Source(1):

• Scientific Literature