ID: ALA4876099

Max Phase: Preclinical

Molecular Formula: C33H42N6O6

Molecular Weight: 618.74

Molecule Type: Unknown

Representations

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

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

Properties

Molecular Weight: 618.74

Molecular Weight (Monoisotopic): 618.3166

AlogP: 1.87

#Rotatable Bonds: 0

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