ID: ALA4459668

Max Phase: Preclinical

Molecular Formula: C27H31BrN4OS

Molecular Weight: 459.64

Molecule Type: Unknown

Representations

Canonical SMILES:  C[n+]1c(/C=C2\C=CN(CC(=O)NCCN3CCCCC3)c3ccccc32)sc2ccccc21.[Br-]

Standard InChI:  InChI=1S/C27H30N4OS.BrH/c1-29-24-11-5-6-12-25(24)33-27(29)19-21-13-17-31(23-10-4-3-9-22(21)23)20-26(32)28-14-18-30-15-7-2-8-16-30;/h3-6,9-13,17,19H,2,7-8,14-16,18,20H2,1H3;1H

Standard InChI Key:  DWEIEBUWFABVRO-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: 459.64

Molecular Weight (Monoisotopic): 459.2213

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 39.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 0.00

CX LogD: -1.03

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.05

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