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

ID: ALA4210630

Chembl Id: CHEMBL4210630

PubChem CID: 139229589

Max Phase: Preclinical

Molecular Formula: C45H39F4N7O8S

Molecular Weight: 913.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nc(N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c(F)c(S(=O)(=O)c5ccccc5)c4F)CC3)c(F)cc2c1=O

Standard InChI:  InChI=1S/C45H39F4N7O8S/c46-31-18-27-33(55(24-6-7-24)22-29(39(27)57)44(59)60)20-35(31)51-10-14-53(15-11-51)42-37(48)41(65(63,64)26-4-2-1-3-5-26)38(49)43(50-42)54-16-12-52(13-17-54)36-21-34-28(19-32(36)47)40(58)30(45(61)62)23-56(34)25-8-9-25/h1-5,18-25H,6-17H2,(H,59,60)(H,61,62)

Standard InChI Key:  FPRXFCYDGVNBNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4210630

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 913.91

Molecular Weight (Monoisotopic): 913.2517

AlogP: 5.82

#Rotatable Bonds: 10

Polar Surface Area: 178.59

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.57

CX Basic pKa: 0.35

CX LogP: 6.89

CX LogD: 3.81

Aromatic Rings: 6

Heavy Atoms: 65

QED Weighted: 0.16

Np Likeness Score: -0.64

References

1. Zhang GF, Liu X, Zhang S, Pan B, Liu ML..  (2018)  Ciprofloxacin derivatives and their antibacterial activities.,  146  [PMID:29407984] [10.1016/j.ejmech.2018.01.078]

2. 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