ID: ALA4761986

Max Phase: Preclinical

Molecular Formula: C66H94F2N10O10

Molecular Weight: 1225.53

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)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1

Standard InChI:  InChI=1S/C66H94F2N10O10/c1-41(2)62-75-74-42(3)78(62)50-34-48-18-19-49(35-50)77(48)31-24-51(73-63(84)45-21-25-64(67,68)26-22-45)44-13-16-47(17-14-44)71-57(82)39-86-37-55(80)69-29-9-7-5-4-6-8-10-30-70-56(81)38-87-40-58(83)72-52-23-27-66(85)54-33-46-15-20-53(79)60-59(46)65(66,61(52)88-60)28-32-76(54)36-43-11-12-43/h13-17,20,41,43,45,48-52,54,61,79,85H,4-12,18-19,21-40H2,1-3H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H,73,84)/t48-,49+,50+,51-,52+,54+,61-,65-,66+/m0/s1

Standard InChI Key:  LRWWYYRQZRJLHU-KMUKYJBTSA-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: 1225.53

Molecular Weight (Monoisotopic): 1224.7122

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