N'-(1-Benzyl-2-oxoindolin-3-ylidene)-1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carbohydrazide

ID: ALA1254566

Chembl Id: CHEMBL1254566

PubChem CID: 135894645

Max Phase: Preclinical

Molecular Formula: C27H23N5O3

Molecular Weight: 465.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C27H23N5O3/c1-3-31-16-21(24(33)20-14-13-17(2)28-25(20)31)26(34)30-29-23-19-11-7-8-12-22(19)32(27(23)35)15-18-9-5-4-6-10-18/h4-14,16H,3,15H2,1-2H3,(H,30,34)/b29-23-

Standard InChI Key:  RKQDILUBJSIKSL-FAJYDZGRSA-N

Alternative Forms

1. Parent:

   

   ALA1254566

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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: 465.51

Molecular Weight (Monoisotopic): 465.1801

AlogP: 3.41

#Rotatable Bonds: 5

Polar Surface Area: 96.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.42

CX Basic pKa: 4.72

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.56

References

1. Aboul-Fadl T, Bin-Jubair FA, Aboul-Wafa O..  (2010)  Schiff bases of indoline-2,3-dione (isatin) derivatives and nalidixic acid carbohydrazide, synthesis, antitubercular activity and pharmacophoric model building.,  45  (10): [PMID:20696500] [10.1016/j.ejmech.2010.07.020]

2. Fan YL, Wu JB, Cheng XW, Zhang FZ, Feng LS..  (2018)  Fluoroquinolone derivatives and their anti-tubercular activities.,  146  [PMID:29407980] [10.1016/j.ejmech.2018.01.080]

Source

Source(1):

• Scientific Literature