(2S)-6-amino-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]pentanamido]-3-methylbutanamido]-N-[(2E)-4-carbamimidamidobut-2-en-1-yl]hexanamide

ID: ALA3115770

Chembl Id: CHEMBL3115770

PubChem CID: 75593418

Max Phase: Preclinical

Molecular Formula: C48H91N15O8

Molecular Weight: 1006.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C

Standard InChI:  InChI=1S/C48H91N15O8/c1-27(2)23-35(57-32(11)64)42(67)60-37(25-29(5)6)44(69)62-38(26-30(7)8)45(70)61-36(24-28(3)4)43(68)58-34(18-16-22-56-48(52)53)41(66)63-39(31(9)10)46(71)59-33(17-12-13-19-49)40(65)54-20-14-15-21-55-47(50)51/h14-15,27-31,33-39H,12-13,16-26,49H2,1-11H3,(H,54,65)(H,57,64)(H,58,68)(H,59,71)(H,60,67)(H,61,70)(H,62,69)(H,63,66)(H4,50,51,55)(H4,52,53,56)/b15-14+/t33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  PRKRCMZHFKTMTR-OKTZHENNSA-N

Alternative Forms

1. Parent:

   

   ALA3115770

   (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(E)-4

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: 1006.35

Molecular Weight (Monoisotopic): 1005.7175

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References

1. Kwiatkowska A, Couture F, Levesque C, Ly K, Desjardins R, Beauchemin S, Prahl A, Lammek B, Neugebauer W, Dory YL, Day R..  (2014)  Design, synthesis, and structure-activity relationship studies of a potent PACE4 inhibitor.,  57  (1): [PMID:24350995] [10.1021/jm401457n]

Source

Source(1):

• Scientific Literature