7,7'-(4,4'-(6-chloro-1,3,5-triazine-2,4-diyl)bis(piperazine-4,1-diyl))bis(1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid)

ID: ALA4475513

Chembl Id: CHEMBL4475513

PubChem CID: 139229586

Max Phase: Preclinical

Molecular Formula: C37H34ClF2N9O6

Molecular Weight: 774.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nc(Cl)nc(N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)n4)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C37H34ClF2N9O6/c38-35-41-36(46-9-5-44(6-10-46)29-15-27-21(13-25(29)39)31(50)23(33(52)53)17-48(27)19-1-2-19)43-37(42-35)47-11-7-45(8-12-47)30-16-28-22(14-26(30)40)32(51)24(34(54)55)18-49(28)20-3-4-20/h13-20H,1-12H2,(H,52,53)(H,54,55)

Standard InChI Key:  CYONRKLMWYZFNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475513

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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: 774.19

Molecular Weight (Monoisotopic): 773.2289

AlogP: 4.15

#Rotatable Bonds: 8

Polar Surface Area: 170.23

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.57

CX Basic pKa: 3.81

CX LogP: 5.83

CX LogD: 2.75

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.23

Np Likeness Score: -0.58

References

1. Chu XM, Wang C, Liu W, Liang LL, Gong KK, Zhao CY, Sun KL..  (2019)  Quinoline and quinolone dimers and their biological activities: An overview.,  161  [PMID:30343191] [10.1016/j.ejmech.2018.10.035]

Source

Source(1):

• Scientific Literature