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

ID: ALA4278798

Chembl Id: CHEMBL4278798

PubChem CID: 145979601

Max Phase: Preclinical

Molecular Formula: C41H42FN7O7

Molecular Weight: 763.83

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)c5ccccc53)cn4C3CC3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C41H42FN7O7/c1-54-43-36-27-9-3-5-11-32(27)47(39(36)51)16-7-15-45-18-20-46(21-19-45)35-24-34-29(23-31(35)42)38(50)30(25-49(34)26-13-14-26)41(53)56-22-8-17-48-33-12-6-4-10-28(33)37(40(48)52)44-55-2/h3-6,9-12,23-26H,7-8,13-22H2,1-2H3/b43-36-,44-37+

Standard InChI Key:  BWSCPVWKAKUJGO-HPCAYFRESA-N

Alternative Forms

1. Parent:

   

   ALA4278798

   ---

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: 763.83

Molecular Weight (Monoisotopic): 763.3130

AlogP: 4.33

#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: 6.40

CX LogP: 4.50

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -0.87

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