ID: ALA4441099

Max Phase: Preclinical

Molecular Formula: C55H67N5O10

Molecular Weight: 958.17

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314

Standard InChI:  InChI=1S/C55H67N5O10/c1-59-28-24-54-50-39-20-21-46(65-2)52(50)70-53(54)44(22-23-55(54,64)47(59)35-39)58-69-37-49(62)57-26-12-30-67-32-34-68-33-31-66-29-11-25-56-48(61)19-4-3-9-27-60-36-43(41-16-7-8-18-45(41)60)51(63)42-17-10-14-38-13-5-6-15-40(38)42/h5-8,10,13-18,20-21,36,47,53,64H,3-4,9,11-12,19,22-35,37H2,1-2H3,(H,56,61)(H,57,62)/b58-44-/t47-,53+,54+,55-/m1/s1

Standard InChI Key:  GDFPYGPWCSOFMQ-IVSSTLNUSA-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: 958.17

Molecular Weight (Monoisotopic): 957.4888

AlogP: 6.51

#Rotatable Bonds: 26

Polar Surface Area: 171.41

Molecular Species: BASE

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.53

CX Basic pKa: 8.99

CX LogP: 5.18

CX LogD: 3.58

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: -0.08

References

1. Dvorácskó S, Keresztes A, Mollica A, Stefanucci A, Macedonio G, Pieretti S, Zádor F, Walter FR, Deli MA, Kékesi G, Bánki L, Tuboly G, Horváth G, Tömböly C..  (2019)  Preparation of bivalent agonists for targeting the mu opioid and cannabinoid receptors.,  178  [PMID:31220675] [10.1016/j.ejmech.2019.05.037]

Source

Source(1):

• Scientific Literature