ID: ALA4544203

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O2

Molecular Weight: 342.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1

Standard InChI:  InChI=1S/C19H19ClN2O2/c1-21-6-8-22(9-7-21)12-13-2-4-17-15(10-13)19(23)16-11-14(20)3-5-18(16)24-17/h2-5,10-11H,6-9,12H2,1H3

Standard InChI Key:  IPOFGLCOJLRYEA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.83

Molecular Weight (Monoisotopic): 342.1135

AlogP: 3.35

#Rotatable Bonds: 2

Polar Surface Area: 36.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.98

CX LogP: 3.35

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.91

References

1. Żelaszczyk D, Jakubczyk M, Pytka K, Rapacz A, Walczak M, Janiszewska P, Pańczyk K, Żmudzki P, Słoczyńska K, Marona H, Waszkielewicz AM..  (2019)  Design, synthesis and evaluation of activity and pharmacokinetic profile of new derivatives of xanthone and piperazine in the central nervous system.,  29  (21): [PMID:31537425] [10.1016/j.bmcl.2019.126679]

Source

Source(1):

• Scientific Literature