2-((2-butyl-4-chloro-1-(4-methoxybenzyl)-1H-imidazol-5-yl)methyleneamino)-6-morpholino-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA3818100

PubChem CID: 127052169

Max Phase: Preclinical

Molecular Formula: C32H32ClN5O4

Molecular Weight: 586.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(/C=N/N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)n1Cc1ccc(OC)cc1

Standard InChI:  InChI=1S/C32H32ClN5O4/c1-3-4-8-28-35-30(33)27(37(28)20-21-9-11-22(41-2)12-10-21)19-34-38-31(39)24-7-5-6-23-26(36-15-17-42-18-16-36)14-13-25(29(23)24)32(38)40/h5-7,9-14,19H,3-4,8,15-18,20H2,1-2H3/b34-19+

Standard InChI Key:  ISRIEWNQUBBZKL-ALQBTCKLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3818100

   ---

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: 586.09

Molecular Weight (Monoisotopic): 585.2143

AlogP: 5.56

#Rotatable Bonds: 9

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.14

References

1. Gong H, Baathulaa K, Lv J, Cai G, Zhou C.  (2016)  Synthesis and biological evaluation of Schiff base-linked imidazolyl naphthalimides as novel potential anti-MRSA agents,  7  (5): [10.1039/C5MD00574D]

Source

Source(1):

• Scientific Literature