ID: ALA4245651

Max Phase: Preclinical

Molecular Formula: C54H103N17O10

Molecular Weight: 1150.53

Molecule Type: Small molecule

Representations

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(N)=O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C54H103N17O10/c1-28(2)24-38(63-34(13)72)48(77)67-40(26-30(5)6)50(79)69-41(27-31(7)8)51(80)68-39(25-29(3)4)49(78)65-37(20-17-23-62-54(59)60)47(76)71-43(33(11)12)52(81)66-35(18-14-15-21-55)45(74)64-36(19-16-22-61-53(57)58)46(75)70-42(32(9)10)44(56)73/h28-33,35-43H,14-27,55H2,1-13H3,(H2,56,73)(H,63,72)(H,64,74)(H,65,78)(H,66,81)(H,67,77)(H,68,80)(H,69,79)(H,70,75)(H,71,76)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  MOGAAGJAMMGUAD-GMIRWQTLSA-N

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

Properties

Molecular Weight: 1150.53

Molecular Weight (Monoisotopic): 1149.8074

AlogP:

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HBA:

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HBA (Lipinski):

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CX LogP:

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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