ID: ALA3217950

Max Phase: Preclinical

Molecular Formula: C52H46Cl8N8O8S4

Molecular Weight: 1322.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNS(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4c(Cl)ccc(S(=O)(=O)NCC)c4Cl)c4ccc([nH]4)c(-c4c(Cl)ccc(S(=O)(=O)NCC)c4Cl)c4nc(c(-c5c(Cl)ccc(S(=O)(=O)NCC)c5Cl)c5ccc2[nH]5)CC4)CC3)c1Cl

Standard InChI:  InChI=1S/C52H46Cl8N8O8S4/c1-5-61-77(69,70)37-21-9-25(53)41(49(37)57)45-29-13-15-31(65-29)46(42-26(54)10-22-38(50(42)58)78(71,72)62-6-2)33-17-19-35(67-33)48(44-28(56)12-24-40(52(44)60)80(75,76)64-8-4)36-20-18-34(68-36)47(32-16-14-30(45)66-32)43-27(55)11-23-39(51(43)59)79(73,74)63-7-3/h9-13,15,18,20-24,61-65,68H,5-8,14,16-17,19H2,1-4H3/b45-29+,45-30+,46-31+,46-33+,47-32+,47-34+,48-35+,48-36+

Standard InChI Key:  PMPVXMHWQHNPGA-ZMVQRVHOSA-N

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

Properties

Molecular Weight: 1322.88

Molecular Weight (Monoisotopic): 1317.9830

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Dabrowski JM, Arnaut LG, Pereira MM, Urbanska K, Stochel G.  (2012)  Improved biodistribution, pharmacokinetics and photodynamic efficacy using a new photostable sulfonamide bacteriochlorin,  3  (4): [10.1039/C2MD00308B]

Source

Source(1):

• Scientific Literature