ID: ALA130835

Max Phase: Preclinical

Molecular Formula: C44H66N4O4

Molecular Weight: 715.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1

Standard InChI:  InChI=1S/C44H66N4O4/c1-51-41-13-9-7-11-39(41)33-45-25-17-35(18-26-45)37-21-29-47(30-22-37)43(49)15-5-3-4-6-16-44(50)48-31-23-38(24-32-48)36-19-27-46(28-20-36)34-40-12-8-10-14-42(40)52-2/h7-14,35-38H,3-6,15-34H2,1-2H3

Standard InChI Key:  UWKMFEOQWPCWLU-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: 715.04

Molecular Weight (Monoisotopic): 714.5084

AlogP: 7.65

#Rotatable Bonds: 15

Polar Surface Area: 65.56

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.95

CX LogP: 6.02

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: -0.42

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