ID: ALA4245293

Max Phase: Preclinical

Molecular Formula: C54H103N17O10S

Molecular Weight: 1182.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C54H103N17O10S/c1-29(2)25-39(63-34(11)72)48(77)68-41(27-31(5)6)50(79)70-42(28-32(7)8)51(80)69-40(26-30(3)4)49(78)66-38(19-16-23-62-54(59)60)47(76)71-43(33(9)10)52(81)67-36(17-13-14-21-55)46(75)65-37(18-15-22-61-53(57)58)45(74)64-35(44(56)73)20-24-82-12/h29-33,35-43H,13-28,55H2,1-12H3,(H2,56,73)(H,63,72)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,77)(H,69,80)(H,70,79)(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:  HIQLTFVNXFEDJV-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: 1182.59

Molecular Weight (Monoisotopic): 1181.7795

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