ID: ALA1650844

Max Phase: Preclinical

Molecular Formula: C27H41N5O

Molecular Weight: 451.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1

Standard InChI:  InChI=1S/C27H41N5O/c33-20-27(12-6-2-1-3-7-13-27)31-14-10-23(11-15-31)32-25-9-5-4-8-24(25)29-26(32)30-18-21-16-28-17-22(21)19-30/h4-5,8-9,21-23,28,33H,1-3,6-7,10-20H2

Standard InChI Key:  MEBYDATXPNEUSM-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: 451.66

Molecular Weight (Monoisotopic): 451.3311

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 56.56

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.19

CX LogP: 3.41

CX LogD: -2.55

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.74

Np Likeness Score: -0.56

References

1. Hayashi S, Nakata E, Morita A, Mizuno K, Yamamura K, Kato A, Ohashi K..  (2010)  Discovery of {1-[4-(2-{hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-1H-benzimidazol-1-yl)piperidin-1-yl]cyclooctyl}methanol, systemically potent novel non-peptide agonist of nociceptin/orphanin FQ receptor as analgesic for the treatment of neuropathic pain: design, synthesis, and structure-activity relationships.,  18  (21): [PMID:20875743] [10.1016/j.bmc.2010.07.034]

Source

Source(1):

• Scientific Literature