ID: ALA2178559

Max Phase: Preclinical

Molecular Formula: C28H38N6

Molecular Weight: 458.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCn1c2ccccc2c2nc3ccccc3c(N3CCN(CCN(C)C)CC3)c21

Standard InChI:  InChI=1S/C28H38N6/c1-30(2)14-9-15-34-25-13-8-6-11-23(25)26-28(34)27(22-10-5-7-12-24(22)29-26)33-20-18-32(19-21-33)17-16-31(3)4/h5-8,10-13H,9,14-21H2,1-4H3

Standard InChI Key:  UJEVJWJEDMTZDM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.65

Molecular Weight (Monoisotopic): 458.3158

AlogP: 3.98

#Rotatable Bonds: 8

Polar Surface Area: 30.78

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.72

CX LogP: 3.91

CX LogD: -0.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.10

References

1. Boddupally PV, Hahn S, Beman C, De B, Brooks TA, Gokhale V, Hurley LH..  (2012)  Anticancer activity and cellular repression of c-MYC by the G-quadruplex-stabilizing 11-piperazinylquindoline is not dependent on direct targeting of the G-quadruplex in the c-MYC promoter.,  55  (13): [PMID:22691117] [10.1021/jm300282c]

2. Mendes E, Bahls B, Aljnadi IM, Paulo A..  (2022)  Indoloquinolines as scaffolds for the design of potent G-quadruplex ligands.,  72  [PMID:35716866] [10.1016/j.bmcl.2022.128862]

Source

Source(1):

• Scientific Literature