(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-[(1S)-1-[[(1S)-1-(4-carbamimidoylphenyl)-2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]hexanamide

ID: ALA4237970

Chembl Id: CHEMBL4237970

PubChem CID: 145985674

Max Phase: Preclinical

Molecular Formula: C71H117N21O11

Molecular Weight: 1440.85

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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(=N)N)cc1)C(C)C

Standard InChI:  InChI=1S/C71H117N21O11/c1-38(2)33-53(84-44(12)93)64(98)88-55(35-40(5)6)66(100)90-56(36-41(7)8)67(101)89-54(34-39(3)4)65(99)86-52(23-18-31-81-71(77)78)63(97)91-57(42(9)10)69(103)87-50(21-15-16-29-72)62(96)85-51(22-17-30-80-70(75)76)61(95)83-43(11)60(94)92-58(45-24-26-46(27-25-45)59(73)74)68(102)79-32-28-47-37-82-49-20-14-13-19-48(47)49/h13-14,19-20,24-27,37-43,50-58,82H,15-18,21-23,28-36,72H2,1-12H3,(H3,73,74)(H,79,102)(H,83,95)(H,84,93)(H,85,96)(H,86,99)(H,87,103)(H,88,98)(H,89,101)(H,90,100)(H,91,97)(H,92,94)(H4,75,76,80)(H4,77,78,81)/t43-,50-,51-,52-,53+,54-,55-,56-,57-,58-/m0/s1

Standard InChI Key:  JWQVIEIXGMBAOD-RCXOJSRJSA-N

Alternative Forms

1. Parent:

   

   ALA4237970

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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: 1440.85

Molecular Weight (Monoisotopic): 1439.9241

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References

1. Dianati V, Kwiatkowska A, Couture F, Desjardins R, Dory YL, Day R..  (2018)  Increasing C-Terminal Hydrophobicity Improves the Cell Permeability and Antiproliferative Activity of PACE4 Inhibitors against Prostate Cancer Cell Lines.,  61  (18): [PMID:30180568] [10.1021/acs.jmedchem.8b01144]

Source

Source(1):

• Scientific Literature