ID: ALA202832

Max Phase: Preclinical

Molecular Formula: C28H44N6

Molecular Weight: 464.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccc(C2c3ccccc3N=C(NCCCNCCCCNCCCN)C2(C)C)cc1

Standard InChI:  InChI=1S/C28H44N6/c1-28(2)26(22-12-14-23(30-3)15-13-22)24-10-4-5-11-25(24)34-27(28)33-21-9-20-32-18-7-6-17-31-19-8-16-29/h4-5,10-15,26,30-32H,6-9,16-21,29H2,1-3H3,(H,33,34)

Standard InChI Key:  VMNAOIVVYYAQNH-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: 464.70

Molecular Weight (Monoisotopic): 464.3627

AlogP: 4.22

#Rotatable Bonds: 14

Polar Surface Area: 86.50

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.58

CX LogP: 2.84

CX LogD: -4.27

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.10

References

1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P..  (2006)  Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines.,  49  (1): [PMID:16392808] [10.1021/jm050018q]

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