ID: ALA3219779

Max Phase: Preclinical

Molecular Formula: C45H69F2N9O7

Molecular Weight: 886.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2C3CCC2CC(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-FIUDAGRWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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: 9.59

CX LogP: 1.24

CX LogD: -0.93

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: -0.94

References

1. Yuan Y, Arnatt CK, El-Hage N, Dever SM, Jacob JC, Selley DE, Hauser KF, Zhang Y..  (2013)  A Bivalent Ligand Targeting the Putative Mu Opioid Receptor and Chemokine Receptor CCR5 Heterodimers: Binding Affinity versus Functional Activities.,  4  (5): [PMID:23682308] [10.1039/c3md00080j]

Source

Source(1):

• Scientific Literature