ID: ALA4459474

Max Phase: Preclinical

Molecular Formula: C19H17ClN2S

Molecular Weight: 305.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C=C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc21.[Cl-]

Standard InChI:  InChI=1S/C19H17N2S.ClH/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;/h3-13H,1-2H3;1H/q+1;/p-1

Standard InChI Key:  VNLGWHZLSAHKKU-UHFFFAOYSA-M

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: 305.43

Molecular Weight (Monoisotopic): 305.1107

AlogP: 4.20

#Rotatable Bonds: 1

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.44

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