ID: ALA3425903

Max Phase: Preclinical

Molecular Formula: C31H33IN4

Molecular Weight: 461.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)ccc21.[I-]

Standard InChI:  InChI=1S/C31H33N4.HI/c1-4-35-29-12-8-5-9-25(29)27-21-23(14-16-30(27)35)13-15-24-22-31(34-19-17-32(2)18-20-34)26-10-6-7-11-28(26)33(24)3;/h5-16,21-22H,4,17-20H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  GMQQXAWYCBFCAB-UHFFFAOYSA-M

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: 461.63

Molecular Weight (Monoisotopic): 461.2700

AlogP: 5.71

#Rotatable Bonds: 4

Polar Surface Area: 15.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.66

CX LogP: 1.59

CX LogD: 1.14

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.48

References

1. Dai J, Liu ZQ, Wang XQ, Lin J, Yao PF, Huang SL, Ou TM, Tan JH, Li D, Gu LQ, Huang ZS..  (2015)  Discovery of Small Molecules for Up-Regulating the Translation of Antiamyloidogenic Secretase, a Disintegrin and Metalloproteinase 10 (ADAM10), by Binding to the G-Quadruplex-Forming Sequence in the 5' Untranslated Region (UTR) of Its mRNA.,  58  (9): [PMID:25822852] [10.1021/acs.jmedchem.5b00139]

Source

Source(1):

• Scientific Literature