(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(4-carbamimidoyl-3-hydroxy-phenyl)methyl]hexanamide

ID: ALA4289555

Chembl Id: CHEMBL4289555

PubChem CID: 145989737

Max Phase: Preclinical

Molecular Formula: C51H90N14O9

Molecular Weight: 1043.37

Molecule Type: Small molecule

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)NCc1ccc(C(=N)N)c(O)c1)C(C)C

Standard InChI:  InChI=1S/C51H90N14O9/c1-27(2)21-37(59-32(11)66)46(70)62-39(23-29(5)6)48(72)64-40(24-30(7)8)49(73)63-38(22-28(3)4)47(71)60-36(16-14-20-57-51(55)56)45(69)65-42(31(9)10)50(74)61-35(15-12-13-19-52)44(68)58-26-33-17-18-34(43(53)54)41(67)25-33/h17-18,25,27-31,35-40,42,67H,12-16,19-24,26,52H2,1-11H3,(H3,53,54)(H,58,68)(H,59,66)(H,60,71)(H,61,74)(H,62,70)(H,63,73)(H,64,72)(H,65,69)(H4,55,56,57)/t35-,36-,37+,38-,39-,40-,42-/m0/s1

Standard InChI Key:  HKUUSVDSDNEXSH-QGCAEFKLSA-N

Alternative Forms

1. Parent:

   

   ALA4289555

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1043.37

Molecular Weight (Monoisotopic): 1042.7015

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References

1. Dianati V, Navals P, Couture F, Desjardins R, Dame A, Kwiatkowska A, Day R, Dory YL..  (2018)  Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue.,  61  (24): [PMID:30501188] [10.1021/acs.jmedchem.8b01381]

Source

Source(1):

• Scientific Literature