(Z)-(2-(5-((5-(2,6-Dichlorobenzylsulfonyl)-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamido)ethyl)triphenyl-phosphonium bromide

ID: ALA4534023

Chembl Id: CHEMBL4534023

PubChem CID: 154732009

Max Phase: Preclinical

Molecular Formula: C43H37BrCl2N3O4PS

Molecular Weight: 793.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

Standard InChI:  InChI=1S/C43H36Cl2N3O4PS.BrH/c1-28-40(26-35-34-25-33(21-22-39(34)48-42(35)49)54(51,52)27-36-37(44)19-12-20-38(36)45)47-29(2)41(28)43(50)46-23-24-53(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;/h3-22,25-26H,23-24,27H2,1-2H3,(H2-,46,47,48,49,50);1H

Standard InChI Key:  ZVAUXGZLUPOFNR-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

Calculated Properties

Molecular Weight: 793.73

Molecular Weight (Monoisotopic): 792.1614

AlogP: 8.13

#Rotatable Bonds: 11

Polar Surface Area: 108.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.72

CX Basic pKa: ┄

CX LogP: 8.28

CX LogD: 8.28

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: -0.69

References

1. Yang T, Ng WH, Chen H, Chomchopbun K, Huynh TH, Go ML, Kon OL..  (2016)  Mitochondrial-Targeting MET Kinase Inhibitor Kills Erlotinib-Resistant Lung Cancer Cells.,  7  (8): [PMID:27563407] [10.1021/acsmedchemlett.6b00223]

Source

Source(1):

• Scientific Literature