ID: ALA3263575

Max Phase: Preclinical

Molecular Formula: C27H26N4O2

Molecular Weight: 438.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3c3ccccc3)nn2)cc1

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

Standard InChI Key:  KSNPQWOLYKTKMQ-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: -0.73

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]

Source

Source(1):

• Scientific Literature