ID: ALA111324

Max Phase: Preclinical

Molecular Formula: C51H76N4O2

Molecular Weight: 777.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCN(CCCCCCNCc1ccc(-c2ccc(CNCCCCCCNCc3ccccc3OC)cc2)cc1)Cc1ccccc1OC

Standard InChI:  InChI=1S/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3

Standard InChI Key:  NFZSWEFRCGCRKE-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: 777.19

Molecular Weight (Monoisotopic): 776.5968

AlogP: 11.71

#Rotatable Bonds: 33

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: 10.02

CX LogP: 12.00

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.04

Np Likeness Score: -0.45

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