ID: ALA4878076

Max Phase: Preclinical

Molecular Formula: C38H50N6O6

Molecular Weight: 686.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCCNC(=O)CC2(CCCCC2)CC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O

Standard InChI:  InChI=1S/C38H50N6O6/c1-41-18-6-16-39-30(45)24-38(14-4-3-5-15-38)25-31(46)40-17-7-19-42(2)21-9-23-44-36(49)28-12-10-26-32-27(11-13-29(33(28)32)37(44)50)35(48)43(34(26)47)22-8-20-41/h10-13H,3-9,14-25H2,1-2H3,(H,39,45)(H,40,46)

Standard InChI Key:  GQRCRRQQZOMLPW-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: 686.85

Molecular Weight (Monoisotopic): 686.3792

AlogP: 3.43

#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: 1.12

CX LogD: -2.69

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.40

Np Likeness Score: -0.05

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