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

ID: ALA4447524

Chembl Id: CHEMBL4447524

PubChem CID: 46831306

Max Phase: Preclinical

Molecular Formula: C24H24N4O5S

Molecular Weight: 480.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCCC(=O)NO

Standard InChI:  InChI=1S/C24H24N4O5S/c1-33-15-10-11-19-16(13-15)22(30)17(14-28(19)12-6-2-3-9-21(29)27-32)23(31)26-24-25-18-7-4-5-8-20(18)34-24/h4-5,7-8,10-11,13-14,32H,2-3,6,9,12H2,1H3,(H,27,29)(H,25,26,31)

Standard InChI Key:  UTTRAIILHMTWLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447524

   N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-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: 480.55

Molecular Weight (Monoisotopic): 480.1467

AlogP: 3.94

#Rotatable Bonds: 9

Polar Surface Area: 122.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 1.29

CX LogP: 3.56

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -1.59

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