ID: ALA4455539

Max Phase: Preclinical

Molecular Formula: C26H29BrN4OS

Molecular Weight: 445.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C[n+]1c(/C=C2\C=CN(CC(=O)NCCN3CCCC3)c3ccccc32)sc2ccccc21.[Br-]

Standard InChI:  InChI=1S/C26H28N4OS.BrH/c1-28-23-10-4-5-11-24(23)32-26(28)18-20-12-16-30(22-9-3-2-8-21(20)22)19-25(31)27-13-17-29-14-6-7-15-29;/h2-5,8-12,16,18H,6-7,13-15,17,19H2,1H3;1H

Standard InChI Key:  WMPVNGKLWXKETG-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: 445.61

Molecular Weight (Monoisotopic): 445.2057

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 39.46

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.52

CX LogP: -0.44

CX LogD: -1.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.07

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