ID: ALA4586028

Max Phase: Preclinical

Molecular Formula: C61H72I4N8

Molecular Weight: 917.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC[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/C61H71N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-69-44-35-49(36-45-69)61-56-27-25-54(64-56)59(47-31-40-67(3)41-32-47)52-23-21-50(62-52)58(46-29-38-66(2)39-30-46)51-22-24-53(63-51)60(55-26-28-57(61)65-55)48-33-42-68(4)43-34-48;;;;/h21-36,38-45H,5-20,37H2,1-4H3,(H,62,63,64,65);4*1H/q+3;;;;/p-3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-;;;;

Standard InChI Key:  KEVYSYMOGQACHH-QEWBMAJUSA-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: 917.30

Molecular Weight (Monoisotopic): 916.5858

AlogP: 13.35

#Rotatable Bonds: 21

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: -1.88

CX LogD: -1.88

Aromatic Rings: 7

Heavy Atoms: 69

QED Weighted: 0.06

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