ID: ALA4795179

Max Phase: Preclinical

Molecular Formula: C45H69F2N9O7

Molecular Weight: 886.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)COCC(=O)NCCCCCCCNC(=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/C45H69F2N9O7/c1-30(2)43-54-53-31(3)56(43)37-24-35-14-15-36(25-37)55(35)23-18-38(52-44(61)33-16-19-45(46,47)20-17-33)32-10-12-34(13-11-32)51-42(60)29-63-28-41(59)50-22-9-7-5-6-8-21-49-40(58)27-62-26-39(57)48-4/h10-13,30,33,35-38H,5-9,14-29H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)/t35-,36+,37+,38-/m0/s1

Standard InChI Key:  YMPXNWVXTASQGZ-LQDUMDOSSA-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: 886.10

Molecular Weight (Monoisotopic): 885.5288

AlogP: 4.85

#Rotatable Bonds: 25

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: 1.24

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: -0.94

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