NA

ID: ALA4875768

PubChem CID: 164625946

Max Phase: Preclinical

Molecular Formula: C35H46N6O6

Molecular Weight: 646.79

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H46N6O6/c1-35(2)21-27(42)36-13-5-15-38(3)17-7-19-40-31(44)23-9-11-25-30-26(12-10-24(29(23)30)32(40)45)34(47)41(33(25)46)20-8-18-39(4)16-6-14-37-28(43)22-35/h9-12H,5-8,13-22H2,1-4H3,(H,36,42)(H,37,43)

Standard InChI Key:  CBRUAOXTSBFLLQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  2  1  1  0
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  4  6  1  0
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 17 18  1  0
 18 19  1  0
  5 20  2  0
  4 21  2  0
 16 22  2  0
 18 23  2  0
  6 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34  2  1  0
  2 36  1  0
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 37 38  2  0
 37 39  1  0
 39 40  1  0
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 17 41  1  0
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 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 45 47  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875768

   ---

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: 646.79

Molecular Weight (Monoisotopic): 646.3479

AlogP: 2.51

#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: 0.25

CX LogD: -3.56

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.42

Np Likeness Score: -0.08

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