4,4-Difluoro-N-((S)-3-((1R,3R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-(thiazol-4-yl)-propyl)cyclohexane-1-carboxamide

ID: ALA4240742

Chembl Id: CHEMBL4240742

PubChem CID: 126567281

Max Phase: Preclinical

Molecular Formula: C26H38F2N6OS

Molecular Weight: 520.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cscn1

Standard InChI:  InChI=1S/C26H38F2N6OS/c1-16(2)24-32-31-17(3)34(24)21-12-19-4-5-20(13-21)33(19)11-8-22(23-14-36-15-29-23)30-25(35)18-6-9-26(27,28)10-7-18/h14-16,18-22H,4-13H2,1-3H3,(H,30,35)/t19-,20+,21-,22-/m0/s1

Standard InChI Key:  RKTSRDCWOLYNCZ-LRSLUSHPSA-N

Alternative Forms

1. Parent:

   

   ALA4240742

   ---

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: 520.69

Molecular Weight (Monoisotopic): 520.2796

AlogP: 5.41

#Rotatable Bonds: 8

Polar Surface Area: 75.94

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.74

CX Basic pKa: 8.62

CX LogP: 2.52

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -1.04

References

1. Peng P, Chen H, Zhu Y, Wang Z, Li J, Luo RH, Wang J, Chen L, Yang LM, Jiang H, Xie X, Wu B, Zheng YT, Liu H..  (2018)  Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.,  61  (21): [PMID:30234300] [10.1021/acs.jmedchem.8b01077]

2. Xie X, Zheng YG, Chen H, Li J, Luo RH, Chen L, Zheng CB, Zhang S, Peng P, Ma D, Yang LM, Zheng YT, Liu H, Wang J..  (2022)  Structure-Based Design of Tropane Derivatives as a Novel Series of CCR5 Antagonists with Broad-Spectrum Anti-HIV-1 Activities and Improved Oral Bioavailability.,  65  (24.0): [PMID:36472561] [10.1021/acs.jmedchem.2c01383]

Source

Source(1):

• Scientific Literature