ID: ALA4249395

Max Phase: Preclinical

Molecular Formula: C58H104N18O9

Molecular Weight: 1197.59

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)NCCc1ccc(C(=N)N)cc1)C(C)C

Standard InChI:  InChI=1S/C58H104N18O9/c1-32(2)28-43(69-37(11)77)52(81)73-45(30-34(5)6)54(83)75-46(31-35(7)8)55(84)74-44(29-33(3)4)53(82)71-42(18-15-26-68-58(64)65)51(80)76-47(36(9)10)56(85)72-41(16-12-13-24-59)50(79)70-40(17-14-25-67-57(62)63)49(78)66-27-23-38-19-21-39(22-20-38)48(60)61/h19-22,32-36,40-47H,12-18,23-31,59H2,1-11H3,(H3,60,61)(H,66,78)(H,69,77)(H,70,79)(H,71,82)(H,72,85)(H,73,81)(H,74,84)(H,75,83)(H,76,80)(H4,62,63,67)(H4,64,65,68)/t40-,41-,42-,43+,44-,45-,46-,47-/m0/s1

Standard InChI Key:  KJVZAJGSDBZBEC-LQXMKOPKSA-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: 1197.59

Molecular Weight (Monoisotopic): 1196.8234

AlogP:

#Rotatable Bonds:

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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:

CX LogD:

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QED Weighted:

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