(6S,12R,18S,21S,23aS,29S,32S,35S,37aS)-N-(2-amino-2-oxoethyl)-18-(4-aminobutyl)-6,29-dibenzyl-32-sec-butyl-21-(3-guanidinopropyl)-35-isobutyl-5,8,14,17,20,23,28,31,34,37-decaoxohexatriacontahydrodipyrrolo[2,1-a₁:2',1'-o][1,4,7,10,13,16,19,22,25,28,31]thiadecaazacyclotritriacontine-12-carboxamide

ID: ALA4866114

Chembl Id: CHEMBL4866114

PubChem CID: 164624112

Max Phase: Preclinical

Molecular Formula: C61H92N16O12S

Molecular Weight: 1273.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C61H92N16O12S/c1-5-37(4)51-58(87)74-44(31-39-19-10-7-11-20-39)60(89)77-28-15-23-46(77)56(85)72-41(22-14-26-66-61(64)65)54(83)71-40(21-12-13-25-62)52(81)68-33-49(79)70-45(53(82)67-32-48(63)78)34-90-35-50(80)69-43(30-38-17-8-6-9-18-38)59(88)76-27-16-24-47(76)57(86)73-42(29-36(2)3)55(84)75-51/h6-11,17-20,36-37,40-47,51H,5,12-16,21-35,62H2,1-4H3,(H2,63,78)(H,67,82)(H,68,81)(H,69,80)(H,70,79)(H,71,83)(H,72,85)(H,73,86)(H,74,87)(H,75,84)(H4,64,65,66)/t37-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1

Standard InChI Key:  MAYYEBOETSKLHO-NUFUQFPKSA-N

Alternative Forms

1. Parent:

   

   ALA4866114

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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: 1273.57

Molecular Weight (Monoisotopic): 1272.6801

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References

1. Hayashi K, Uehara S, Yamamoto S, Cary DR, Nishikawa J, Ueda T, Ozasa H, Mihara K, Yoshimura N, Kawai T, Ono T, Yamamoto S, Fumoto M, Mikamiyama H..  (2021)  Macrocyclic Peptides as a Novel Class of NNMT Inhibitors: A SAR Study Aimed at Inhibitory Activity in the Cell.,  12  (7.0): [PMID:34267879] [10.1021/acsmedchemlett.1c00134]

Source

Source(1):

• Scientific Literature