NA

ID: ALA4643298

Chembl Id: CHEMBL4643298

PubChem CID: 156017776

Max Phase: Preclinical

Molecular Formula: C29H28ClFN4O4S

Molecular Weight: 583.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OCc4ccccc4)c4ccc(Cl)s4)CC3)cc21

Standard InChI:  InChI=1S/C29H28ClFN4O4S/c1-2-34-16-21(29(37)38)28(36)20-14-22(31)25(15-24(20)34)35-12-10-33(11-13-35)17-23(26-8-9-27(30)40-26)32-39-18-19-6-4-3-5-7-19/h3-9,14-16H,2,10-13,17-18H2,1H3,(H,37,38)/b32-23-

Standard InChI Key:  UWLXEIIOYFSRIO-SJIPCVTESA-N

Alternative Forms

1. Parent:

   

   ALA4643298

   ---

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: 583.09

Molecular Weight (Monoisotopic): 582.1504

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 87.37

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.61

CX Basic pKa: 4.33

CX LogP: 5.66

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.38

References

1. 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]

2. Ahadi H, Emami S..  (2020)  Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies.,  187  [PMID:31881454] [10.1016/j.ejmech.2019.111970]

Source

Source(1):

• Scientific Literature