ID: ALA203627

Max Phase: Preclinical

Molecular Formula: C24H28N4

Molecular Weight: 372.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2

Standard InChI:  InChI=1S/C24H28N4/c1-25(2)13-19-17-9-5-7-11-21(17)27-16-24-20(14-26(3)4)18-10-6-8-12-22(18)28(24)15-23(19)27/h5-12H,13-16H2,1-4H3

Standard InChI Key:  PUDDOANNCQNPJM-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: 372.52

Molecular Weight (Monoisotopic): 372.2314

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 16.34

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.16

CX LogP: 3.82

CX LogD: 0.88

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.41

References

1. Zlotos DP, Tränkle C, Abdelrahman A, Gündisch D, Radacki K, Braunschweig H, Mohr K..  (2006)  6H,13H-Pyrazino[1,2-a;4,5-a']diindole analogs: probing the pharmacophore for allosteric ligands of muscarinic M2 receptors.,  16  (6): [PMID:16387499] [10.1016/j.bmcl.2005.12.030]

2. Jensen AA, Zlotos DP, Liljefors T..  (2007)  Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal alpha7 nicotinic acetylcholine receptor.,  50  (19): [PMID:17722904] [10.1021/jm070574f]

Source

Source(1):

• Scientific Literature