ID: ALA5277743

Max Phase: Preclinical

Molecular Formula: C24H31F3N2O2

Molecular Weight: 436.52

Representations

Canonical SMILES:  COc1cccc(C2(O)CCN(CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1

Standard InChI:  InChI=1S/C24H31F3N2O2/c1-28(2)16-21-17-29(12-10-18-6-4-8-20(14-18)24(25,26)27)13-11-23(21,30)19-7-5-9-22(15-19)31-3/h4-9,14-15,21,30H,10-13,16-17H2,1-3H3

Standard InChI Key:  NHJMZEDSLDMMAV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 436.52

Molecular Weight (Monoisotopic): 436.2338

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 35.94

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa: 9.24

CX LogP: 3.90

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -0.61

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