ID: ALA2151246

Max Phase: Preclinical

Molecular Formula: C39H57ClN6O7

Molecular Weight: 720.91

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)NC)cc2C)cc1.Cl

Standard InChI:  InChI=1S/C39H56N6O7.ClH/c1-6-45(7-2)39(50)31-13-11-29(12-14-31)38(30-15-19-41-20-16-30)37-27(3)21-32(22-28(37)4)44-36(49)26-52-25-35(48)43-18-10-8-9-17-42-34(47)24-51-23-33(46)40-5;/h11-14,21-22,41H,6-10,15-20,23-26H2,1-5H3,(H,40,46)(H,42,47)(H,43,48)(H,44,49);1H

Standard InChI Key:  VHQPEXKNVPFRRE-UHFFFAOYSA-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: 720.91

Molecular Weight (Monoisotopic): 720.4210

AlogP: 3.09

#Rotatable Bonds: 20

Polar Surface Area: 167.20

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.96

CX Basic pKa: 9.73

CX LogP: 1.39

CX LogD: -0.89

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.92

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