1-(3-((dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl)-2-(1H-tetrazol-1-yl)ethan-1-one

ID: ALA5278481

Chembl Id: CHEMBL5278481

Max Phase: Preclinical

Molecular Formula: C18H26N6O3

Molecular Weight: 374.45

Names and Identifiers

Canonical SMILES:  COc1cccc(C2(O)CCN(C(=O)Cn3cnnn3)CC2CN(C)C)c1

Standard InChI:  InChI=1S/C18H26N6O3/c1-22(2)10-15-11-23(17(25)12-24-13-19-20-21-24)8-7-18(15,26)14-5-4-6-16(9-14)27-3/h4-6,9,13,15,26H,7-8,10-12H2,1-3H3

Standard InChI Key:  RQORQTHDCGKUSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278481

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.45

Molecular Weight (Monoisotopic): 374.2066

AlogP: -0.02

#Rotatable Bonds: 6

Polar Surface Area: 96.61

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: 8.76

CX LogP: -0.71

CX LogD: -2.09

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.40

References

1. Huang H, Li X, Xie P, Li X, Xu X, Qian Y, Yuan C, Meng X, Chai J, Chen J, Liu J, Wang W, Li W, Wang Y, Fu W, Liu J..  (2021)  Discovery, Structure-Activity Relationship, and Mechanistic Studies of 1-((3R,4S)-3-((Dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl)-2-(2,4,5-trifluorophenyl)ethan-1-one as a Novel Potent Analgesic.,  64  (13.0): [PMID:34152138] [10.1021/acs.jmedchem.1c00722]

Source

Source(1):

• Scientific Literature