ID: ALA3910746

Max Phase: Preclinical

Molecular Formula: C23H31N3O2

Molecular Weight: 381.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCCOC4)C(C)(C)C3)nc12

Standard InChI:  InChI=1S/C23H31N3O2/c1-16-6-4-7-17-9-10-20(25-21(16)17)26-12-11-19(23(2,3)15-26)22(27)24-18-8-5-13-28-14-18/h4,6-7,9-10,18-19H,5,8,11-15H2,1-3H3,(H,24,27)/t18-,19+/m0/s1

Standard InChI Key:  ICJRISDNVMMCKO-RBUKOAKNSA-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: 381.52

Molecular Weight (Monoisotopic): 381.2416

AlogP: 3.69

#Rotatable Bonds: 3

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.80

CX LogP: 4.00

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.88

Np Likeness Score: -0.95

References

1. Kuklish SL, Antonysamy S, Bhattachar SN, Chandrasekhar S, Fisher MJ, Fretland AJ, Gooding K, Harvey A, Hughes NE, Luz JG, Manninen PR, McGee JE, Navarro A, Norman BH, Partridge KM, Quimby SJ, Schiffler MA, Sloan AV, Warshawsky AM, York JS, Yu XP..  (2016)  Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors.,  26  (19): [PMID:27554445] [10.1016/j.bmcl.2016.08.023]

Source

Source(1):

• Scientific Literature