2-(4-(6-(6-carboxy-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-1H-benzo[d]imidazol-2-yl)phenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid

ID: ALA1649740

Cas Number: 332403-26-6

PubChem CID: 2845103

Max Phase: Preclinical

Molecular Formula: C39H20N4O8

Molecular Weight: 672.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccc(-c3nc4ccc(N5C(=O)c6cccc7c(C(=O)O)ccc(c67)C5=O)cc4[nH]3)cc1)C2=O

Standard InChI:  InChI=1S/C39H20N4O8/c44-34-25-5-1-3-21-23(38(48)49)12-14-27(31(21)25)36(46)42(34)19-9-7-18(8-10-19)33-40-29-16-11-20(17-30(29)41-33)43-35(45)26-6-2-4-22-24(39(50)51)13-15-28(32(22)26)37(43)47/h1-17H,(H,40,41)(H,48,49)(H,50,51)

Standard InChI Key:  WKPKUIGESDIPJF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1649740

   2-[4-[6-(6-carboxy-1,3-dioxobenzo[de]isoquinolin-2-yl)-1H-benzimidazol-2-yl]phenyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

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: 672.61

Molecular Weight (Monoisotopic): 672.1281

AlogP: 6.53

#Rotatable Bonds: 5

Polar Surface Area: 178.04

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.92

CX Basic pKa: 5.01

CX LogP: 4.24

CX LogD: -1.00

Aromatic Rings: 7

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: -0.60

References

1. Lefas G, Chaconas G..  (2009)  High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete.,  53  (10): [PMID:19596868] [10.1128/aac.00529-09]

Source

Source(1):

• Scientific Literature