ID: ALA127273

Max Phase: Preclinical

Molecular Formula: C44H70N4O2

Molecular Weight: 687.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1

Standard InChI:  InChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3

Standard InChI Key:  HECAWZFPXYNICY-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: 687.07

Molecular Weight (Monoisotopic): 686.5499

AlogP: 8.59

#Rotatable Bonds: 17

Polar Surface Area: 31.42

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 7.92

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.16

Np Likeness Score: -0.37

References

1. Melchiorre C, Bolognesi ML, Budriesi R, Ghelardini C, Chiarini A, Minarini A, Rosini M, Tumiatti V, Wade EJ..  (2001)  Design, synthesis, and biological activity of methoctramine-related polyamines as putative G(i) protein activators.,  44  (24): [PMID:11708906] [10.1021/jm0155594]

2. Marucci G, Novi F, Banzi R, Bolognesi ML, Buccioni M, Minarini A, Rosini M, Angeli P, Maggio R, Melchiorre C.  (2004)  Polyamines May Modulate Both G Protein-Coupled Receptors and G Proteins,  13  (1): [10.1007/s00044-004-0010-1]

Source

Source(1):

• Scientific Literature