3-(2-(methoxyimino)-5-methyl-3-oxoindolin-1-yl)propyl 1-cyclopropyl-6-fluoro-7-(4-(3-(3-(methoxyimino)-5-methyl-2-oxoindolin-1-yl)propyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

ID: ALA4289469

Chembl Id: CHEMBL4289469

PubChem CID: 145989502

Max Phase: Preclinical

Molecular Formula: C43H46FN7O7

Molecular Weight: 791.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C1\C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)OCCCN3C(=O)/C(=N/OC)c5cc(C)ccc53)cn4C3CC3)CC2)c2ccc(C)cc21

Standard InChI:  InChI=1S/C43H46FN7O7/c1-26-7-11-34-29(21-26)38(45-56-3)41(53)49(34)14-5-13-47-16-18-48(19-17-47)37-24-36-31(23-33(37)44)40(52)32(25-51(36)28-9-10-28)43(55)58-20-6-15-50-35-12-8-27(2)22-30(35)39(42(50)54)46-57-4/h7-8,11-12,21-25,28H,5-6,9-10,13-20H2,1-4H3/b45-38-,46-39+

Standard InChI Key:  UKTKYUQYCMQEJT-UCLVHCHISA-N

Alternative Forms

1. Parent:

   

   ALA4289469

   ---

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: 791.88

Molecular Weight (Monoisotopic): 791.3443

AlogP: 4.95

#Rotatable Bonds: 13

Polar Surface Area: 138.58

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.42

CX LogP: 5.53

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.88

References

1. Wang R, Yin X, Zhang Y, Yan W..  (2018)  Design, synthesis and antimicrobial evaluation of propylene-tethered ciprofloxacin-isatin hybrids.,  156  [PMID:30025351] [10.1016/j.ejmech.2018.07.025]

Source

Source(1):

• Scientific Literature