ID: ALA242989

Max Phase: Preclinical

Molecular Formula: C40H62N4O4

Molecular Weight: 662.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CNCCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1

Standard InChI:  InChI=1S/C40H62N4O4/c1-47-37-15-9-7-13-35(37)31-41-25-11-3-5-17-39(45)43-27-21-33(22-28-43)19-20-34-23-29-44(30-24-34)40(46)18-6-4-12-26-42-32-36-14-8-10-16-38(36)48-2/h7-10,13-16,33-34,41-42H,3-6,11-12,17-32H2,1-2H3

Standard InChI Key:  YGXZRKFALVLGOZ-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: 662.96

Molecular Weight (Monoisotopic): 662.4771

AlogP: 6.96

#Rotatable Bonds: 21

Polar Surface Area: 83.14

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.34

CX LogP: 5.63

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -0.36

References

1. Tumiatti V, Minarini A, Milelli A, Rosini M, Buccioni M, Marucci G, Ghelardini C, Bellucci C, Melchiorre C..  (2007)  Structure-activity relationships of methoctramine-related polyamines as muscarinic antagonist: effect of replacing the inner polymethylene chain with cyclic moieties.,  15  (6): [PMID:17276075] [10.1016/j.bmc.2007.01.022]

Source

Source(1):

• Scientific Literature