ID: ALA395927

Max Phase: Preclinical

Molecular Formula: C23H24N4O2

Molecular Weight: 388.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13

Standard InChI:  InChI=1S/C23H24N4O2/c1-27(2)13-12-24-10-9-20(28)26-16-6-7-17-19(14-16)23(29)18-5-3-4-15-8-11-25-22(17)21(15)18/h3-8,11,14,24H,9-10,12-13H2,1-2H3,(H,26,28)

Standard InChI Key:  DJJQOKWOGCLQDT-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: 388.47

Molecular Weight (Monoisotopic): 388.1899

AlogP: 2.93

#Rotatable Bonds: 7

Polar Surface Area: 74.33

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.59

CX Basic pKa: 9.27

CX LogP: 2.27

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.71

References

1. Tang H, Ning FX, Wei YB, Huang SL, Huang ZS, Chan AS, Gu LQ..  (2007)  Derivatives of oxoisoaporphine alkaloids: a novel class of selective acetylcholinesterase inhibitors.,  17  (13): [PMID:17451950] [10.1016/j.bmcl.2007.04.015]

2. Tang H, Wang XD, Wei YB, Huang SL, Huang ZS, Tan JH, An LK, Wu JY, Chan AS, Gu LQ..  (2008)  Oxoisoaporphine alkaloid derivatives: synthesis, DNA binding affinity and cytotoxicity.,  43  (5): [PMID:17720282] [10.1016/j.ejmech.2007.07.004]

Source

Source(1):

• Scientific Literature