ID: ALA245670

Max Phase: Preclinical

Molecular Formula: C21H19N3O3

Molecular Weight: 361.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H19N3O3/c25-11-10-22-8-7-18(26)24-14-4-5-15-17(12-14)21(27)16-3-1-2-13-6-9-23-20(15)19(13)16/h1-6,9,12,22,25H,7-8,10-11H2,(H,24,26)

Standard InChI Key:  WJXLVZQCVYZJBD-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: 361.40

Molecular Weight (Monoisotopic): 361.1426

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 91.32

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.59

CX Basic pKa: 9.03

CX LogP: 1.56

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -0.34

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