ID: ALA4240742

Max Phase: Preclinical

Molecular Formula: C26H38F2N6OS

Molecular Weight: 520.69

Molecule Type: Small molecule

Representations

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

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: 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