ID: ALA4545020

Max Phase: Preclinical

Molecular Formula: C26H32ClN5OS

Molecular Weight: 462.64

Molecule Type: Unknown

Representations

Canonical SMILES:  C[n+]1c(/C=C2\C=CN(CC(=O)NCCCNCCCN)c3ccccc32)sc2ccccc21.[Cl-]

Standard InChI:  InChI=1S/C26H31N5OS.ClH/c1-30-23-10-4-5-11-24(23)33-26(30)18-20-12-17-31(22-9-3-2-8-21(20)22)19-25(32)29-16-7-15-28-14-6-13-27;/h2-5,8-12,17-18,28H,6-7,13-16,19,27H2,1H3;1H

Standard InChI Key:  YGAOWMJHLPPPCD-UHFFFAOYSA-N

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: 462.64

Molecular Weight (Monoisotopic): 462.2322

AlogP: 3.04

#Rotatable Bonds: 10

Polar Surface Area: 74.27

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.31

CX LogP: -1.91

CX LogD: -5.39

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.57

References

1. Wang S, Yang D, Singh M, Joo H, Rangel VM, Tran A, Phan E, Xue L..  (2019)  Thiazole orange - Spermine conjugate: A potent human telomerase inhibitor comparable to BRACO-19.,  175  [PMID:31071547] [10.1016/j.ejmech.2019.04.041]

Source

Source(1):

• Scientific Literature