1-(((5S,7S,8R)-8-Hydroxy-3-(5-(2-hydroxypropan-2-yl)pyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl)methyl)-1H-benzo[d]imidazole-6-carbonitrile

ID: ALA4870326

Chembl Id: CHEMBL4870326

PubChem CID: 162414869

Max Phase: Preclinical

Molecular Formula: C25H28N6O4

Molecular Weight: 476.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cnc(N2C[C@@]3(CC[C@@H](O)[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1

Standard InChI:  InChI=1S/C25H28N6O4/c1-23(2,34)19-10-28-21(11-27-19)31-14-25(35-22(31)33)7-6-20(32)24(3,12-25)13-30-15-29-17-5-4-16(9-26)8-18(17)30/h4-5,8,10-11,15,20,32,34H,6-7,12-14H2,1-3H3/t20-,24+,25+/m1/s1

Standard InChI Key:  MLPXWIBBRNKRFP-YNJKOYDBSA-N

Alternative Forms

1. Parent:

   

   ALA4870326

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.54

Molecular Weight (Monoisotopic): 476.2172

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 137.39

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.67

CX Basic pKa: 5.16

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -0.35

References

1. Pero JE, McAtee JJ, Behm DJ, Briand J, Graczyk-Millbrandt G, Erhard K, Roberts AD, Rivero RA, Holt DA, Lawhorn BG..  (2021)  Identification, Synthesis, and Characterization of a Major Circulating Human Metabolite of TRPV4 Antagonist GSK2798745.,  12  (9.0): [PMID:34531959] [10.1021/acsmedchemlett.1c00406]

Source

Source(1):

• Scientific Literature