ID: ALA4761273

Max Phase: Preclinical

Molecular Formula: C64H90F2N10O10

Molecular Weight: 1197.48

Molecule Type: Unknown

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)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1

Standard InChI:  InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-15-16-47(33-48)75(46)28-21-49(71-61(82)42-18-22-62(65,66)23-19-42)43-10-9-11-45(30-43)69-55(80)37-84-35-53(78)67-26-7-5-4-6-8-27-68-54(79)36-85-38-56(81)70-50-20-24-64(83)52-31-44-14-17-51(77)58-57(44)63(64,59(50)86-58)25-29-74(52)34-41-12-13-41/h9-11,14,17,30,39,41-42,46-50,52,59,77,83H,4-8,12-13,15-16,18-29,31-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46-,47+,48+,49-,50+,52+,59-,63-,64+/m0/s1

Standard InChI Key:  UXTIQTCPQUYEFM-KNDPKJHZSA-N

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

Properties

Molecular Weight: 1197.48

Molecular Weight (Monoisotopic): 1196.6809

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Arnatt CK,Falls BA,Yuan Y,Raborg TJ,Masvekar RR,El-Hage N,Selley DE,Nicola AV,Knapp PE,Hauser KF,Zhang Y.  (2016)  Exploration of bivalent ligands targeting putative mu opioid receptor and chemokine receptor CCR5 dimerization.,  24  (22.0): [PMID:27720326] [10.1016/j.bmc.2016.09.059]

Source

Source(1):

• Scientific Literature