N1,N4-bis(4-(4,6-diamino-1,3,5-triazin-2-ylamino)butyl)terephthalimidamide

ID: ALA4437685

Chembl Id: CHEMBL4437685

PubChem CID: 71739338

Max Phase: Preclinical

Molecular Formula: C22H34N16

Molecular Weight: 522.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(NCCCCNc1nc(N)nc(N)n1)c1ccc(C(=N)NCCCCNc2nc(N)nc(N)n2)cc1

Standard InChI:  InChI=1S/C22H34N16/c23-15(29-9-1-3-11-31-21-35-17(25)33-18(26)36-21)13-5-7-14(8-6-13)16(24)30-10-2-4-12-32-22-37-19(27)34-20(28)38-22/h5-8H,1-4,9-12H2,(H2,23,29)(H2,24,30)(H5,25,26,31,33,35,36)(H5,27,28,32,34,37,38)

Standard InChI Key:  JVHOEDMDGGKRLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437685

   1-N',4-N'-bis[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butyl]benzene-1,4-dicarboximidamide

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

Calculated Properties

Molecular Weight: 522.63

Molecular Weight (Monoisotopic): 522.3152

AlogP: 0.00

#Rotatable Bonds: 14

Polar Surface Area: 277.24

Molecular Species: BASE

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 11.51

CX LogP: 0.60

CX LogD: -7.55

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.08

Np Likeness Score: -0.47

References

1. Serrano JF, Lee J, Daniel Curet L, Hagler LD, Bonson SE, Schuster EJ, Zimmerman SC..  (2019)  Development of novel macrocyclic small molecules that target CTG trinucleotide repeats.,  27  (13): [PMID:31113691] [10.1016/j.bmc.2019.05.022]

2. Zamani F, Suzuki T..  (2021)  Synthetic RNA Modulators in Drug Discovery.,  64  (11.0): [PMID:34060847] [10.1021/acs.jmedchem.1c00154]

Source

Source(1):

• Scientific Literature