Deltorphin II

ID: ALA4093770

PubChem CID: 137654730

Max Phase: Preclinical

Molecular Formula: C29H45N7O8

Molecular Weight: 619.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C

Standard InChI:  InChI=1S/C29H45N7O8/c1-15(2)23(28(43)32-14-21(31)37)36-29(44)24(16(3)4)35-26(41)19(11-12-22(38)39)33-27(42)20(34-25(40)17(5)30)13-18-9-7-6-8-10-18/h6-10,15-17,19-20,23-24H,11-14,30H2,1-5H3,(H2,31,37)(H,32,43)(H,33,42)(H,34,40)(H,35,41)(H,36,44)(H,38,39)/t17-,19-,20-,23-,24-/m0/s1

Standard InChI Key:  QVXUVHIZQNYJCY-DMDPWHOSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4093770

   ---

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

Calculated Properties

Molecular Weight: 619.72

Molecular Weight (Monoisotopic): 619.3330

AlogP: -1.71

#Rotatable Bonds: 18

Polar Surface Area: 251.91

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 8.09

CX LogP: -3.82

CX LogD: -3.89

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: -0.13

References

1. Kutsumura N, Koyama Y, Nagumo Y, Nakajima R, Miyata Y, Yamamoto N, Saitoh T, Yoshida N, Iwata S, Nagase H..  (2017)  Antitrichomonal activity of δ opioid receptor antagonists, 7-benzylidenenaltrexone derivatives.,  25  (16): [PMID:28662966] [10.1016/j.bmc.2017.06.026]

Source

Source(1):

• Scientific Literature