(3R)-16-(3,5-dimethoxyphenyl)-13-(3-isopropoxypropyl)-7,10-bis[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-1-[2-(2-phenoxyphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

ID: ALA5268653

Chembl Id: CHEMBL5268653

Max Phase: Preclinical

Molecular Formula: C59H72N6O12

Molecular Weight: 1057.26

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H](C)N2CC(=O)N[C@H](C)C(=O)N(CCc3ccccc3Oc3ccccc3)CC(=O)N(c3cc(OC)cc(OC)c3)CC(=O)N(CCCOC(C)C)CC(=O)N([C@@H](C)c3ccc(OC)cc3)CC2=O)cc1

Standard InChI:  InChI=1S/C59H72N6O12/c1-40(2)76-31-15-29-61-36-56(68)64(43(5)45-22-26-49(73-7)27-23-45)39-58(70)63(42(4)44-20-24-48(72-6)25-21-44)35-54(66)60-41(3)59(71)62(30-28-46-16-13-14-19-53(46)77-50-17-11-10-12-18-50)37-57(69)65(38-55(61)67)47-32-51(74-8)34-52(33-47)75-9/h10-14,16-27,32-34,40-43H,15,28-31,35-39H2,1-9H3,(H,60,66)/t41-,42+,43+/m1/s1

Standard InChI Key:  QNURSWNKRAWMEW-PYHIYFCPSA-N

Alternative Forms

1. Parent:

   

   ALA5268653

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1057.26

Molecular Weight (Monoisotopic): 1056.5208

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References

1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature