NA

ID: ALA4217592

PubChem CID: 145973783

Max Phase: Preclinical

Molecular Formula: C80H125N25O14

Molecular Weight: 1661.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C80H125N25O14/c1-6-48(4)65(75(116)100-59(25-17-39-94-80(89)90)76(117)105-40-18-26-64(105)74(115)96-55(66(82)107)21-10-11-35-81)104-69(110)58(24-16-38-93-79(87)88)97-67(108)56(22-14-36-91-77(83)84)98-70(111)60(43-47(2)3)101-68(109)57(23-15-37-92-78(85)86)99-72(113)62(44-50-19-8-7-9-20-50)103-73(114)63-46-52-29-33-54(34-30-52)119-42-13-12-41-118-53-31-27-51(28-32-53)45-61(71(112)102-63)95-49(5)106/h7-9,12-13,19-20,27-34,47-48,55-65H,6,10-11,14-18,21-26,35-46,81H2,1-5H3,(H2,82,107)(H,95,106)(H,96,115)(H,97,108)(H,98,111)(H,99,113)(H,100,116)(H,101,109)(H,102,112)(H,103,114)(H,104,110)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/b13-12+/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  HBXKLFAMHCWCAF-ARWJZCBYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217592

   ---

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

Calculated Properties

Molecular Weight: 1661.04

Molecular Weight (Monoisotopic): 1659.9838

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. Fang WJ, Murray TF, Aldrich JV..  (2018)  Design, synthesis, and opioid activity of arodyn analogs cyclized by ring-closing metathesis involving Tyr(allyl).,  26  (6): [PMID:29273415] [10.1016/j.bmc.2017.11.029]

Source

Source(1):

• Scientific Literature