2-[(2S)-2-[[(2S)-2-[[(2S,5S,8S,14S)-14-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-5-(carboxymethyl)-2-methyl-3,6,15-trioxo-1,4,7-triazacyclopentadecane-8-carbonyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[[(1S)-4-amino-1-carbamoyl-4-oxo-butyl]amino]-3-oxo-propyl]propanedioic acid

ID: ALA5219165

Chembl Id: CHEMBL5219165

PubChem CID: 168298111

Max Phase: Preclinical

Molecular Formula: C48H68N12O19

Molecular Weight: 1117.14

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O)C(C)C

Standard InChI:  InChI=1S/C48H68N12O19/c1-22(2)37(58-45(72)34-11-8-18-59(34)24(4)61)46(73)54-29-9-6-5-7-10-30(53-44(71)33(21-36(63)64)55-39(66)23(3)51-40(29)67)41(68)56-31(19-25-12-14-26(15-13-25)60(78)79)42(69)57-32(20-27(47(74)75)48(76)77)43(70)52-28(38(50)65)16-17-35(49)62/h12-15,22-23,27-34,37H,5-11,16-21H2,1-4H3,(H2,49,62)(H2,50,65)(H,51,67)(H,52,70)(H,53,71)(H,54,73)(H,55,66)(H,56,68)(H,57,69)(H,58,72)(H,63,64)(H,74,75)(H,76,77)/t23-,28-,29-,30-,31-,32-,33-,34-,37-/m0/s1

Standard InChI Key:  QHKJJBHUXYPUAW-SMLZLRLCSA-N

Alternative Forms

1. Parent:

   

   ALA5219165

   ---

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: 1117.14

Molecular Weight (Monoisotopic): 1116.4724

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References

1. Krzyzanowski A, Esser LM, Willaume A, Prudent R, Peter C, 't Hart P, Waldmann H..  (2022)  Development of Macrocyclic PRMT5-Adaptor Protein Interaction Inhibitors.,  65  (22.0): [PMID:36378254] [10.1021/acs.jmedchem.2c01273]

Source

Source(1):

• Scientific Literature