ID: ALA4800480

Max Phase: Preclinical

Molecular Formula: C43H65F2N9O7

Molecular Weight: 858.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1

Standard InChI:  InChI=1S/C43H65F2N9O7/c1-28(2)41-52-51-29(3)54(41)35-22-33-12-13-34(23-35)53(33)21-16-36(50-42(59)31-14-17-43(44,45)18-15-31)30-8-10-32(11-9-30)49-40(58)27-61-26-39(57)48-20-7-5-6-19-47-38(56)25-60-24-37(55)46-4/h8-11,28,31,33-36H,5-7,12-27H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,50,59)/t33-,34+,35+,36-/m0/s1

Standard InChI Key:  ULNSLDNOQCRUOZ-NZKHRDNMSA-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: 858.04

Molecular Weight (Monoisotopic): 857.4975

AlogP: 4.07

#Rotatable Bonds: 23

Polar Surface Area: 197.91

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.92

CX Basic pKa: 9.29

CX LogP: 0.35

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -0.97

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