ID: ALA4243136

Max Phase: Preclinical

Molecular Formula: C54H101N17O10

Molecular Weight: 1148.51

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)N1CCC[C@H]1C(N)=O)C(C)C

Standard InChI:  InChI=1S/C54H101N17O10/c1-29(2)25-38(63-34(11)72)47(76)67-40(27-31(5)6)49(78)69-41(28-32(7)8)50(79)68-39(26-30(3)4)48(77)64-36(18-14-22-61-53(57)58)46(75)70-43(33(9)10)51(80)65-35(17-12-13-21-55)45(74)66-37(19-15-23-62-54(59)60)52(81)71-24-16-20-42(71)44(56)73/h29-33,35-43H,12-28,55H2,1-11H3,(H2,56,73)(H,63,72)(H,64,77)(H,65,80)(H,66,74)(H,67,76)(H,68,79)(H,69,78)(H,70,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  ZUSUFNALANSLQL-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: 1148.51

Molecular Weight (Monoisotopic): 1147.7917

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