ID: ALA4865025

Max Phase: Preclinical

Molecular Formula: C36H40N6O6

Molecular Weight: 652.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCCNC(=O)c2cccc(c2)C(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O

Standard InChI:  InChI=1S/C36H40N6O6/c1-39-16-4-14-37-31(43)23-8-3-9-24(22-23)32(44)38-15-5-17-40(2)19-7-21-42-35(47)27-12-10-25-29-26(11-13-28(30(27)29)36(42)48)34(46)41(33(25)45)20-6-18-39/h3,8-13,22H,4-7,14-21H2,1-2H3,(H,37,43)(H,38,44)

Standard InChI Key:  KNBXCBSLLBALMI-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: 652.75

Molecular Weight (Monoisotopic): 652.3009

AlogP: 2.63

#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: 0.91

CX LogD: -2.90

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.35

Np Likeness Score: -0.20

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