6-[(4-Benzenesulfonyl-benzyl)-methylsulfanylmethyl-amino]-1-methyl-1H-benzo[cd]indol-2-one

ID: ALA162587

Chembl Id: CHEMBL162587

PubChem CID: 15169676

Max Phase: Preclinical

Molecular Formula: C26H22N2O3S2

Molecular Weight: 474.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2

Standard InChI:  InChI=1S/C26H22N2O3S2/c1-32-17-28(24-15-14-23-25-21(24)8-5-9-22(25)26(29)27-23)16-18-10-12-20(13-11-18)33(30,31)19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,29)

Standard InChI Key:  FKOZKZPIFLAEQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA162587

   6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one

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: 474.61

Molecular Weight (Monoisotopic): 474.1072

AlogP: 5.57

#Rotatable Bonds: 7

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.98

References

1. Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL..  (1992)  Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase.,  35  (4): [PMID:1542093] [10.1021/jm00082a006]

Source

Source(1):

• Scientific Literature