ID: ALA2151245

Max Phase: Preclinical

Molecular Formula: C58H78ClN7O10

Molecular Weight: 1032.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2C)cc1.Cl

Standard InChI:  InChI=1S/C58H77N7O10.ClH/c1-5-64(6-2)56(71)41-14-12-39(13-15-41)52(40-19-25-59-26-20-40)51-36(3)28-43(29-37(51)4)62-49(69)34-73-32-47(67)60-23-8-7-9-24-61-48(68)33-74-35-50(70)63-44-18-21-58(72)46-30-42-16-17-45(66)54-53(42)57(58,55(44)75-54)22-27-65(46)31-38-10-11-38;/h12-17,28-29,38,44,46,55,59,66,72H,5-11,18-27,30-35H2,1-4H3,(H,60,67)(H,61,68)(H,62,69)(H,63,70);1H/t44-,46-,55+,57+,58-;/m1./s1

Standard InChI Key:  VFWCHEVUIOLGKL-PVDQMAJASA-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: 1032.29

Molecular Weight (Monoisotopic): 1031.5732

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. Harvey JH, Long DH, England PM, Whistler JL..  (2012)  Tuned-Affinity Bivalent Ligands for the Characterization of Opioid Receptor Heteromers.,  3  (8): [PMID:23585918] [10.1021/ml300083p]

Source

Source(1):

• Scientific Literature