2-((2-Butyl-4-chloro-1-(4-nitrobenzyl)-1H-imidazol-5-yl)methyleneamino)-6-morpholino-1Hbenzo[de]isoquinoline-1,3(2H)-dione

ID: ALA3819471

PubChem CID: 127053058

Max Phase: Preclinical

Molecular Formula: C31H29ClN6O5

Molecular Weight: 601.06

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H29ClN6O5/c1-2-3-7-27-34-29(32)26(36(27)19-20-8-10-21(11-9-20)38(41)42)18-33-37-30(39)23-6-4-5-22-25(35-14-16-43-17-15-35)13-12-24(28(22)23)31(37)40/h4-6,8-13,18H,2-3,7,14-17,19H2,1H3/b33-18+

Standard InChI Key:  NGTLISZUSQPXJD-DPNNOFEESA-N

Molfile:  

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M  CHG  2  41   1  43  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3819471

   ---

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: 601.06

Molecular Weight (Monoisotopic): 600.1888

AlogP: 5.46

#Rotatable Bonds: 9

Polar Surface Area: 123.17

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -1.34

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