ID: ALA2068817

Max Phase: Preclinical

Molecular Formula: C21H20N2O3

Molecular Weight: 348.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1

Standard InChI:  InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3

Standard InChI Key:  DHZBNHMEIOBPAE-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: 348.40

Molecular Weight (Monoisotopic): 348.1474

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.27

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.91

References

1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

2. Banister SD, Beinat C, Wilkinson SM, Shen B, Bartoli C, Selleri S, Da Pozzo E, Martini C, Chin FT, Kassiou M..  (2015)  Ether analogues of DPA-714 with subnanomolar affinity for the translocator protein (TSPO).,  93  [PMID:25725375] [10.1016/j.ejmech.2015.02.004]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data