N-(benzo[d]thiazol-2-yl)-1-(6-(hydroxyamino)-6-oxohexyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

ID: ALA4439518

Chembl Id: CHEMBL4439518

PubChem CID: 46834761

Max Phase: Preclinical

Molecular Formula: C23H22N4O4S

Molecular Weight: 450.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21)NO

Standard InChI:  InChI=1S/C23H22N4O4S/c28-20(26-31)12-2-1-7-13-27-14-16(21(29)15-8-3-5-10-18(15)27)22(30)25-23-24-17-9-4-6-11-19(17)32-23/h3-6,8-11,14,31H,1-2,7,12-13H2,(H,26,28)(H,24,25,30)

Standard InChI Key:  YPISVXLJFVZZRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439518

   N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide

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: 450.52

Molecular Weight (Monoisotopic): 450.1362

AlogP: 3.93

#Rotatable Bonds: 8

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 1.05

CX LogP: 3.71

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -1.62

References

1. Fernandes GFDS, Fernandes BC, Valente V, Dos Santos JL..  (2019)  Recent advances in the discovery of small molecules targeting glioblastoma.,  164  [PMID:30583248] [10.1016/j.ejmech.2018.12.033]

2. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

Source

Source(1):

• Scientific Literature