ID: ALA4250694

Max Phase: Preclinical

Molecular Formula: C51H97N17O10

Molecular Weight: 1108.45

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)NCC(N)=O)C(C)C

Standard InChI:  InChI=1S/C51H97N17O10/c1-27(2)22-36(61-32(11)69)45(74)65-38(24-29(5)6)47(76)67-39(25-30(7)8)48(77)66-37(23-28(3)4)46(75)63-35(18-15-21-59-51(56)57)44(73)68-41(31(9)10)49(78)64-34(16-12-13-19-52)43(72)62-33(17-14-20-58-50(54)55)42(71)60-26-40(53)70/h27-31,33-39,41H,12-26,52H2,1-11H3,(H2,53,70)(H,60,71)(H,61,69)(H,62,72)(H,63,75)(H,64,78)(H,65,74)(H,66,77)(H,67,76)(H,68,73)(H4,54,55,58)(H4,56,57,59)/t33-,34-,35-,36-,37-,38-,39-,41-/m0/s1

Standard InChI Key:  UXHRTTKURFWXBR-YEFFYANISA-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: 1108.45

Molecular Weight (Monoisotopic): 1107.7604

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