(S)-1-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-27-(4-(allyloxy)benzyl)-1-amino-24,30-dibenzyl-9-sec-butyl-12,15,21-tris(3-guanidinopropyl)-1-imino-18-isobutyl-8,11,14,17,20,23,26,29,32-nonaoxo-2,7,10,13,16,19,22,25,28,31-decaazatritriacontanecarbonyl)-N-((S)-1,6-diamino-1-oxohexan-2-yl)pyrrolidine-2-carboxamide

ID: ALA4217438

PubChem CID: 145972401

Max Phase: Preclinical

Molecular Formula: C79H125N25O13

Molecular Weight: 1633.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1

Standard InChI:  InChI=1S/C79H125N25O13/c1-7-42-117-53-34-32-52(33-35-53)46-62(101-70(111)60(94-49(6)105)44-50-22-11-9-12-23-50)72(113)102-61(45-51-24-13-10-14-25-51)71(112)98-56(28-18-38-91-77(84)85)67(108)100-59(43-47(3)4)69(110)97-55(27-17-37-90-76(82)83)66(107)96-57(29-19-39-92-78(86)87)68(109)103-64(48(5)8-2)74(115)99-58(30-20-40-93-79(88)89)75(116)104-41-21-31-63(104)73(114)95-54(65(81)106)26-15-16-36-80/h7,9-14,22-25,32-35,47-48,54-64H,1,8,15-21,26-31,36-46,80H2,2-6H3,(H2,81,106)(H,94,105)(H,95,114)(H,96,107)(H,97,110)(H,98,112)(H,99,115)(H,100,108)(H,101,111)(H,102,113)(H,103,109)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

Standard InChI Key:  LSVZGAYQFHPHMZ-GMYWNYLOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217438

   ---

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: 1633.03

Molecular Weight (Monoisotopic): 1631.9889

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