NA

ID: ALA4868364

Chembl Id: CHEMBL4868364

PubChem CID: 164621880

Max Phase: Preclinical

Molecular Formula: C56H73N11O10S

Molecular Weight: 1092.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C56H73N11O10S/c1-33(2)26-40-50(71)61-39(16-8-9-23-57)54(75)66-25-11-18-45(66)56(77)67-30-38-15-7-6-14-37(38)29-46(67)53(74)63-41(27-35-19-21-36(22-20-35)48(58)69)51(72)64-43(49(59)70)31-78-32-47(68)60-42(28-34-12-4-3-5-13-34)55(76)65-24-10-17-44(65)52(73)62-40/h3-7,12-15,19-22,33,39-46H,8-11,16-18,23-32,57H2,1-2H3,(H2,58,69)(H2,59,70)(H,60,68)(H,61,71)(H,62,73)(H,63,74)(H,64,72)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  ARLXYYCXTCKYLQ-QVWIHFFISA-N

Alternative Forms

1. Parent:

   

   ALA4868364

   ---

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: 1092.33

Molecular Weight (Monoisotopic): 1091.5263

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Np Likeness Score: ┄

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