ID: ALA4875768

Max Phase: Preclinical

Molecular Formula: C35H46N6O6

Molecular Weight: 646.79

Molecule Type: Unknown

Representations

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

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: 646.79

Molecular Weight (Monoisotopic): 646.3479

AlogP: 2.51

#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: 0.25

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