ID: ALA201169

Max Phase: Preclinical

Molecular Formula: C30H46N6

Molecular Weight: 490.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H46N6/c1-22-21-30(2)28(24-12-8-14-26(32-3)27(22)24)23-11-4-5-13-25(23)36-29(30)35-20-10-19-34-17-7-6-16-33-18-9-15-31/h4-5,8,11-14,22,28,32-34H,6-7,9-10,15-21,31H2,1-3H3,(H,35,36)/t22-,28-,30+/m1/s1

Standard InChI Key:  KYHHMZYIGABUMK-BOGJOCPPSA-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: 490.74

Molecular Weight (Monoisotopic): 490.3784

AlogP: 4.71

#Rotatable Bonds: 13

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: 3.17

CX LogD: -3.64

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: 0.18

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