ID: ALA4567871

Max Phase: Preclinical

Molecular Formula: C65H75Br4N11O2S

Molecular Weight: 1074.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCCCCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Br-].[Br-].[Br-].[Br-]

Standard InChI:  InChI=1S/C65H72N11O2S.4BrH/c1-73-36-26-45(27-37-73)60-49-18-20-51(67-49)61(46-28-38-74(2)39-29-46)53-22-24-55(69-53)63(56-25-23-54(70-56)62(52-21-19-50(60)68-52)47-30-40-75(3)41-31-47)48-32-42-76(43-33-48)35-15-11-9-7-5-4-6-8-10-14-34-66-59(77)17-13-12-16-58-64-57(44-79-58)71-65(78)72-64;;;;/h18-33,36-43,57-58,64H,4-17,34-35,44H2,1-3H3,(H2-2,66,67,68,69,70,71,72,77,78);4*1H/q+1;;;;/p-1/b60-49-,60-50-,61-51-,61-53-,62-52-,62-54-,63-55-,63-56-;;;;/t57-,58-,64-;;;;/m0..../s1

Standard InChI Key:  XCOXJCDLJYDSQM-YCJAHECSSA-M

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

Properties

Molecular Weight: 1074.46

Molecular Weight (Monoisotopic): 1073.5804

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. Ferino A, Nicoletto G, D'Este F, Zorzet S, Lago S, Richter SN, Tikhomirov A, Shchekotikhin A, Xodo LE..  (2020)  Photodynamic Therapy for ras-Driven Cancers: Targeting G-Quadruplex RNA Structures with Bifunctional Alkyl-Modified Porphyrins.,  63  (3): [PMID:31930916] [10.1021/acs.jmedchem.9b01577]

Source

Source(1):

• Scientific Literature