NA

ID: ALA4876099

PubChem CID: 164627694

Max Phase: Preclinical

Molecular Formula: C33H42N6O6

Molecular Weight: 618.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCCNC(=O)CCCC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O

Standard InChI:  InChI=1S/C33H42N6O6/c1-36-16-4-14-34-26(40)8-3-9-27(41)35-15-5-17-37(2)19-7-21-39-32(44)24-12-10-22-28-23(11-13-25(29(24)28)33(39)45)31(43)38(30(22)42)20-6-18-36/h10-13H,3-9,14-21H2,1-2H3,(H,34,40)(H,35,41)

Standard InChI Key:  SFDURPWIFKPENU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  2  3  1  0
  7  4  2  0
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  5  6  2  0
  6 12  1  0
  7 11  1  0
 16  8  2  0
  8  9  1  0
  9 10  2  0
 10  7  1  0
 11 12  2  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  2  0
  1 18  2  0
 13 19  2  0
 15 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 45  1  0
 14 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 43 45  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876099

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.74

Molecular Weight (Monoisotopic): 618.3166

AlogP: 1.87

#Rotatable Bonds: ┄

Polar Surface Area: 139.44

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: -0.34

CX LogD: -4.15

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.43

Np Likeness Score: -0.17

References

1. Fukuda H, Sato S, Zou T, Higashi S, Takahashi O, Habu M, Sasaguri M, Tominaga K, Takenaka S, Takeuchi H..  (2021)  Substituent effects of cyclic naphthalene diimide on G-quadruplex binding and the inhibition of cancer cell growth.,  50  [PMID:34400300] [10.1016/j.bmcl.2021.128323]

Source

Source(1):

• Scientific Literature