ID: ALA2178565

Max Phase: Preclinical

Molecular Formula: C23H27N5

Molecular Weight: 373.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCN1CCN(c2c3ccccc3nc3c2[nH]c2ccccc23)CC1

Standard InChI:  InChI=1S/C23H27N5/c1-26(2)11-12-27-13-15-28(16-14-27)23-18-8-4-6-10-20(18)24-21-17-7-3-5-9-19(17)25-22(21)23/h3-10,25H,11-16H2,1-2H3

Standard InChI Key:  JFHPAQKFVDFLBY-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: 373.50

Molecular Weight (Monoisotopic): 373.2266

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 38.40

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa: 8.81

CX LogP: 3.61

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.04

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