3-(2-chloro-7-((dimethylamino)methyl)naphthalen-1-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

ID: ALA4077967

Chembl Id: CHEMBL4077967

Cas Number: 860468-10-6

PubChem CID: 53630890

Max Phase: Preclinical

Molecular Formula: C26H22ClN3O2

Molecular Weight: 443.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1

Standard InChI:  InChI=1S/C26H22ClN3O2/c1-29(2)13-15-8-9-16-10-11-20(27)22(18(16)12-15)24-23(25(31)28-26(24)32)19-14-30(3)21-7-5-4-6-17(19)21/h4-12,14H,13H2,1-3H3,(H,28,31,32)

Standard InChI Key:  GDZULWKNFKCRJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4077967

   3-(2-Chloro-7-dimethylaminomethyl-naphthalen-1-yl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

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

Calculated Properties

Molecular Weight: 443.93

Molecular Weight (Monoisotopic): 443.1401

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 54.34

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: 8.91

CX LogP: 4.22

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.67

References

1. van Eis MJ, Evenou J, Schuler W, Zenke G, Vangrevelinghe E, Wagner J, von Matt P..  (2017)  Indolyl-naphthyl-maleimides as potent and selective inhibitors of protein kinase C-α/β.,  27  (4): [PMID:28131714] [10.1016/j.bmcl.2017.01.038]

Source

Source(1):

• Scientific Literature