(6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl N-cyclohexyl-N'-((1r,4r)-4-(3,7,14,18-tetraoxo-5,16-dioxa-2,8,13,19-tetraazaicosyl)cyclohexyl)carbamimidothioate

ID: ALA4789939

Chembl Id: CHEMBL4789939

PubChem CID: 162669065

Max Phase: Preclinical

Molecular Formula: C35H58N8O6S2

Molecular Weight: 751.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@H](/N=C(\NC2CCCCC2)SCC2=CSC3=NC(C)(C)CN23)CC1

Standard InChI:  InChI=1S/C35H58N8O6S2/c1-35(2)24-43-28(23-51-34(43)42-35)22-50-33(40-26-9-5-4-6-10-26)41-27-13-11-25(12-14-27)17-39-32(47)21-49-20-31(46)38-16-8-7-15-37-30(45)19-48-18-29(44)36-3/h23,25-27H,4-22,24H2,1-3H3,(H,36,44)(H,37,45)(H,38,46)(H,39,47)(H,40,41)/t25-,27-

Standard InChI Key:  CFYAXNRXEOCJSZ-DUYHBEBVSA-N

Alternative Forms

1. Parent:

   

   ALA4789939

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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: 751.03

Molecular Weight (Monoisotopic): 750.3921

AlogP: 2.50

#Rotatable Bonds: 19

Polar Surface Area: 174.85

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.72

CX LogP: 0.70

CX LogD: -0.61

Aromatic Rings: ┄

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -0.71

References

1. Ma H,Wang H,Li M,Barreto-de-Souza V,Reinecke BA,Gunta R,Zheng Y,Kang G,Nassehi N,Zhang H,An J,Selley DE,Hauser KF,Zhang Y.  (2020)  Bivalent Ligand Aiming Putative Mu Opioid Receptor and Chemokine Receptor CXCR4 Dimers in Opioid Enhanced HIV-1 Entry.,  11  (11): [PMID:33214847] [10.1021/acsmedchemlett.0c00444]

Source

Source(1):

• Scientific Literature