ID: ALA4548793

Max Phase: Preclinical

Molecular Formula: C57H64I4N8

Molecular Weight: 861.19

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-]

Standard InChI:  InChI=1S/C57H63N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-33-65-40-31-45(32-41-65)57-52-23-21-50(60-52)55(43-27-36-63(3)37-28-43)48-19-17-46(58-48)54(42-25-34-62(2)35-26-42)47-18-20-49(59-47)56(51-22-24-53(57)61-51)44-29-38-64(4)39-30-44;;;;/h17-32,34-41H,5-16,33H2,1-4H3,(H,58,59,60,61);4*1H/q+3;;;;/p-3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-;;;;

Standard InChI Key:  DZMDSOVRERQVFE-QZIDOGQLSA-K

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: 861.19

Molecular Weight (Monoisotopic): 860.5232

AlogP: 11.79

#Rotatable Bonds: 17

Polar Surface Area: 72.88

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.74

CX LogP: -3.65

CX LogD: -3.65

Aromatic Rings: 7

Heavy Atoms: 65

QED Weighted: 0.07

Np Likeness Score: 0.08

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