ID: ALA111404

Max Phase: Preclinical

Molecular Formula: C45H72N4O2

Molecular Weight: 701.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCN(CCCCCCNCc1ccc(CNCCCCCCNCc2ccccc2OC)cc1)Cc1ccccc1OC

Standard InChI:  InChI=1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3

Standard InChI Key:  GTFYNHVLDOTNDM-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: 701.10

Molecular Weight (Monoisotopic): 700.5655

AlogP: 10.05

#Rotatable Bonds: 32

Polar Surface Area: 57.79

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.04

CX LogP: 10.36

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: -0.47

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