ID: ALA5286284

Max Phase: Preclinical

Molecular Formula: C40H38BrFN8O9S

Molecular Weight: 905.76

Names and Identifiers

Canonical SMILES:  COc1ncnc(NS(=O)(=O)c2ccc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccc(Br)cc43)cc2)c1OC

Standard InChI:  InChI=1S/C40H38BrFN8O9S/c1-21-17-47(33-29(42)16-27-32(35(33)57-2)49(24-8-9-24)18-28(34(27)51)40(53)54)13-14-48(21)20-50-30-12-5-22(41)15-26(30)31(39(50)52)45-23-6-10-25(11-7-23)60(55,56)46-37-36(58-3)38(59-4)44-19-43-37/h5-7,10-12,15-16,18-19,21,24H,8-9,13-14,17,20H2,1-4H3,(H,53,54)(H,43,44,46)/b45-31-

Standard InChI Key:  VWSBGYNTZOPTSR-GGZAYICLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286284

   ---

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: 905.76

Molecular Weight (Monoisotopic): 904.1650

AlogP: 5.19

#Rotatable Bonds: 12

Polar Surface Area: 198.09

Molecular Species: ACID

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.51

CX Basic pKa: 4.06

CX LogP: 5.08

CX LogD: 2.55

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.17

Np Likeness Score: -1.08

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