ID: ALA4797451

Max Phase: Preclinical

Molecular Formula: C62H86F2N10O10

Molecular Weight: 1169.43

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)NCCCCCNC(=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/C62H86F2N10O10/c1-37(2)58-71-70-38(3)74(58)46-30-44-14-15-45(31-46)73(44)27-20-47(69-59(80)41-17-21-60(63,64)22-18-41)40-9-12-43(13-10-40)67-53(78)35-82-33-51(76)65-25-5-4-6-26-66-52(77)34-83-36-54(79)68-48-19-23-62(81)50-29-42-11-16-49(75)56-55(42)61(62,57(48)84-56)24-28-72(50)32-39-7-8-39/h9-13,16,37,39,41,44-48,50,57,75,81H,4-8,14-15,17-36H2,1-3H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t44-,45+,46+,47-,48+,50+,57-,61-,62+/m0/s1

Standard InChI Key:  JIYSTYUGXTVTHE-SSNNPUIESA-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: 1169.43

Molecular Weight (Monoisotopic): 1168.6496

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