ID: ALA5285834

Chembl Id: CHEMBL5285834

Max Phase: Preclinical

Molecular Formula: C27H28FN7O4S

Molecular Weight: 565.63

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/n2c(-c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OCC4C)n[nH]c2=S)cc1O

Standard InChI:  InChI=1S/C27H28FN7O4S/c1-15-14-39-25-22-17(11-19(28)23(25)33-8-6-32(2)7-9-33)24(37)18(13-34(15)22)26-30-31-27(40)35(26)29-12-16-4-5-21(38-3)20(36)10-16/h4-5,10-13,15,36H,6-9,14H2,1-3H3,(H,31,40)/b29-12+

Standard InChI Key:  BPPDDDAAXIVCMK-XKJRVUDJSA-N

Alternative Forms

1. Parent:

   

   ALA5285834

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 565.63

Molecular Weight (Monoisotopic): 565.1908

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 113.14

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.30

CX Basic pKa: 6.05

CX LogP: 3.57

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.68

References

1. 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