ID: ALA3263571

Max Phase: Preclinical

Molecular Formula: C27H26N4O2

Molecular Weight: 438.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)cc1

Standard InChI:  InChI=1S/C27H26N4O2/c1-33-24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-19-31(29-28-25)27(32)30-18-6-5-9-26(30)23-7-3-2-4-8-23/h2-4,7-8,10-17,19,26H,5-6,9,18H2,1H3

Standard InChI Key:  OEHLNQDRVMDXQD-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: 438.53

Molecular Weight (Monoisotopic): 438.2056

AlogP: 5.82

#Rotatable Bonds: 4

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.75

References

1. Hsu KL, Tsuboi K, Chang JW, Whitby LR, Speers AE, Pugh H, Cravatt BF..  (2013)  Discovery and optimization of piperidyl-1,2,3-triazole ureas as potent, selective, and in vivo-active inhibitors of α/β-hydrolase domain containing 6 (ABHD6).,  56  (21): [PMID:24152295] [10.1021/jm400899c]

2. Lauria S, Perrotta C, Casati S, Di Renzo I, Ottria R, Eberini I, Palazzolo L, Parravicini C, Ciuffreda P..  (2018)  Design, synthesis, molecular modelling and in vitro cytotoxicity analysis of novel carbamate derivatives as inhibitors of Monoacylglycerol lipase.,  26  (9): [PMID:29678535] [10.1016/j.bmc.2018.04.024]

Source

Source(1):

• Scientific Literature