ID: ALA201249

Max Phase: Preclinical

Molecular Formula: C30H46N6

Molecular Weight: 490.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1C[C@]2(C)C(NCCCNCCCCNCCCN)=Nc3ccccc3[C@@H]2N(C)c2ccccc21

Standard InChI:  InChI=1S/C30H46N6/c1-23-22-30(2)28(36(3)27-15-7-5-12-24(23)27)25-13-4-6-14-26(25)35-29(30)34-21-11-20-33-18-9-8-17-32-19-10-16-31/h4-7,12-15,23,28,32-33H,8-11,16-22,31H2,1-3H3,(H,34,35)/t23?,28-,30-/m0/s1

Standard InChI Key:  HDCSRUUKMLAMTD-CLJULWAJSA-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: 12

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: 10.57

CX LogP: 3.80

CX LogD: -2.52

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: 0.15

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