ID: ALA4246646

Max Phase: Preclinical

Molecular Formula: C58H104N18O10

Molecular Weight: 1213.59

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](Cc1ccc(N)cc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C58H104N18O10/c1-31(2)26-43(68-36(11)77)52(82)73-45(28-33(5)6)54(84)75-46(29-34(7)8)55(85)74-44(27-32(3)4)53(83)70-41(18-15-25-67-58(64)65)51(81)76-47(35(9)10)56(86)71-39(16-12-13-23-59)49(79)69-40(17-14-24-66-57(62)63)50(80)72-42(48(61)78)30-37-19-21-38(60)22-20-37/h19-22,31-35,39-47H,12-18,23-30,59-60H2,1-11H3,(H2,61,78)(H,68,77)(H,69,79)(H,70,83)(H,71,86)(H,72,80)(H,73,82)(H,74,85)(H,75,84)(H,76,81)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  XMYNGUGMVGMFEP-CSYZDTNESA-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: 1213.59

Molecular Weight (Monoisotopic): 1212.8183

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

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