(+)-2-(3-{1-[3-(5-methoxy-2-methyl-phenoxy)-4-methyl-pentyl]-piperidin-4-yl}-2-oxo-2,3-dihydro-benzimidazol-1-yl)-N-methyl-acetamide methane sulfonate

ID: ALA239462

Chembl Id: CHEMBL239462

PubChem CID: 44437664

Max Phase: Preclinical

Molecular Formula: C30H44N4O7S

Molecular Weight: 508.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21.CS(=O)(=O)O

Standard InChI:  InChI=1S/C29H40N4O4.CH4O3S/c1-20(2)26(37-27-18-23(36-5)11-10-21(27)3)14-17-31-15-12-22(13-16-31)33-25-9-7-6-8-24(25)32(29(33)35)19-28(34)30-4;1-5(2,3)4/h6-11,18,20,22,26H,12-17,19H2,1-5H3,(H,30,34);1H3,(H,2,3,4)

Standard InChI Key:  IKHOFIHNWWFHGX-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

Calculated Properties

Molecular Weight: 508.66

Molecular Weight (Monoisotopic): 508.3050

AlogP: 4.00

#Rotatable Bonds: 10

Polar Surface Area: 77.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.16

CX LogP: 3.52

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -0.98

References

1. Palin R, Bom A, Clark JK, Evans L, Feilden H, Houghton AK, Jones PS, Montgomery B, Weston MA, Wishart G..  (2007)  Synthesis and evaluation of N-3 substituted phenoxypropyl piperidine benzimidazol-2-one analogues as NOP receptor agonists with analgesic and sedative properties.,  15  (4): [PMID:17166723] [10.1016/j.bmc.2006.11.030]

Source

Source(1):

• Scientific Literature