ID: ALA3350263

Max Phase: Preclinical

Molecular Formula: C46H56Br2N4O2

Molecular Weight: 696.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C46H56N4O2.2BrH/c1-49(2,33-19-29-47-43(35-37-21-9-7-10-22-37)39-25-13-15-27-41(39)45(47)51)31-17-5-6-18-32-50(3,4)34-20-30-48-44(36-38-23-11-8-12-24-38)40-26-14-16-28-42(40)46(48)52;;/h7-16,21-28,35-36H,5-6,17-20,29-34H2,1-4H3;2*1H/q+2;;/p-2/b43-35-,44-36+;;

Standard InChI Key:  VKJNFFPFNCICIS-BXUMZBQISA-L

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: 696.98

Molecular Weight (Monoisotopic): 696.4392

AlogP: 8.79

#Rotatable Bonds: 17

Polar Surface Area: 40.62

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.18

CX LogD: -1.18

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: -0.09

References

1. Botero Cid HM, Tränkle C, Baumann K, Pick R, Mies-Klomfass E, Kostenis E, Mohr K, Holzgrabe U..  (2000)  Structure-activity relationships in a series of bisquaternary bisphthalimidine derivatives modulating the muscarinic M(2)-receptor allosterically.,  43  (11): [PMID:10841794] [10.1021/jm991136e]

Source

Source(1):

• Scientific Literature