(E)-2-(2-(6,7-Dihydroquinolin-8(5H)-ylidene)hydrazinyl)-5,6-dimethoxybenzo[d]thiazole

ID: ALA4790996

Chembl Id: CHEMBL4790996

PubChem CID: 162671394

Max Phase: Preclinical

Molecular Formula: C18H18N4O2S

Molecular Weight: 354.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(N/N=C3\CCCc4cccnc43)sc2cc1OC

Standard InChI:  InChI=1S/C18H18N4O2S/c1-23-14-9-13-16(10-15(14)24-2)25-18(20-13)22-21-12-7-3-5-11-6-4-8-19-17(11)12/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,22)/b21-12+

Standard InChI Key:  WLBHSKRQFFMASC-CIAFOILYSA-N

Alternative Forms

1. Parent:

   

   ALA4790996

   ---

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

Calculated Properties

Molecular Weight: 354.44

Molecular Weight (Monoisotopic): 354.1150

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 68.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 3.47

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.36

References

1. Chen G,Niu C,Yi J,Sun L,Cao H,Fang Y,Jin T,Li Y,Lou C,Kang J,Wei W,Zhu J.  (2019)  Novel Triapine Derivative Induces Copper-Dependent Cell Death in Hematopoietic Cancers.,  62  (6.0): [PMID:30835473] [10.1021/acs.jmedchem.8b01996]

Source

Source(1):

• Scientific Literature