ID: ALA326532

Max Phase: Preclinical

Molecular Formula: C36H62N4O2

Molecular Weight: 582.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CN(CCCCCCN)CCCCCCCCN(CCCCCCN)Cc1ccccc1OC

Standard InChI:  InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39(29-19-9-5-15-25-37)27-17-7-3-4-8-18-28-40(30-20-10-6-16-26-38)32-34-22-12-14-24-36(34)42-2/h11-14,21-24H,3-10,15-20,25-32,37-38H2,1-2H3

Standard InChI Key:  RHYIUHUONWWZJC-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: 582.92

Molecular Weight (Monoisotopic): 582.4873

AlogP: 7.39

#Rotatable Bonds: 27

Polar Surface Area: 76.98

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.55

CX LogP: 7.04

CX LogD: -1.87

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: -0.28

References

1. Bolognesi ML, Bixel MG, Marucci G, Bartolini M, Krauss M, Angeli P, Antonello A, Rosini M, Tumiatti V, Hucho F, Melchiorre C..  (2002)  Structure-activity relationships of methoctramine-related polyamines as muscular nicotinic receptor noncompetitive antagonists. 3. Effect of inserting the tetraamine backbone into a macrocyclic structure.,  45  (15): [PMID:12109912] [10.1021/jm020835f]

Source

Source(1):

• Scientific Literature