ID: ALA4245151

Max Phase: Preclinical

Molecular Formula: C59H103N17O9

Molecular Weight: 1194.58

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)NCCc1c[nH]c2ccccc12)C(C)C

Standard InChI:  InChI=1S/C59H103N17O9/c1-33(2)28-45(69-38(11)77)53(81)73-47(30-35(5)6)55(83)75-48(31-36(7)8)56(84)74-46(29-34(3)4)54(82)71-44(22-17-26-67-59(63)64)52(80)76-49(37(9)10)57(85)72-43(20-14-15-24-60)51(79)70-42(21-16-25-66-58(61)62)50(78)65-27-23-39-32-68-41-19-13-12-18-40(39)41/h12-13,18-19,32-37,42-49,68H,14-17,20-31,60H2,1-11H3,(H,65,78)(H,69,77)(H,70,79)(H,71,82)(H,72,85)(H,73,81)(H,74,84)(H,75,83)(H,76,80)(H4,61,62,66)(H4,63,64,67)/t42-,43-,44-,45+,46-,47-,48-,49-/m0/s1

Standard InChI Key:  WZULPQILGXKIBC-LMZFJFGWSA-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: 1194.58

Molecular Weight (Monoisotopic): 1193.8125

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

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