ID: ALA372819

Max Phase: Preclinical

Molecular Formula: C27H39N5

Molecular Weight: 433.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1cccc2c1[C@H](C)C[C@]1(C)C(NCCCNCCCCN)=Nc3ccccc3[C@H]21

Standard InChI:  InChI=1S/C27H39N5/c1-19-18-27(2)25(21-11-8-13-23(29-3)24(19)21)20-10-4-5-12-22(20)32-26(27)31-17-9-16-30-15-7-6-14-28/h4-5,8,10-13,19,25,29-30H,6-7,9,14-18,28H2,1-3H3,(H,31,32)/t19-,25-,27+/m1/s1

Standard InChI Key:  VAIFOQDETJKYCI-JRLVAEJTSA-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: 433.64

Molecular Weight (Monoisotopic): 433.3205

AlogP: 4.73

#Rotatable Bonds: 9

Polar Surface Area: 74.47

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.35

CX LogP: 3.48

CX LogD: -2.28

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 0.22

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]

Source

Source(1):

• Scientific Literature