ID: ALA371434

Max Phase: Preclinical

Molecular Formula: C28H44N6

Molecular Weight: 464.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccccc1)C1c2ccccc2N=C(NCCCNCCCCNCCCN)C1(C)C

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

Standard InChI Key:  PEOHNOWDCJWHSD-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: 77.71

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.58

CX LogP: 3.47

CX LogD: -3.16

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.20

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. Van Meter EN, Onyango JA, Teske KA..  (2020)  A review of currently identified small molecule modulators of microRNA function.,  188  [PMID:31931338] [10.1016/j.ejmech.2019.112008]

Source

Source(1):

• Scientific Literature