ID: ALA4244893

Max Phase: Preclinical

Molecular Formula: C52H99N17O10

Molecular Weight: 1122.47

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

Standard InChI:  InChI=1S/C52H99N17O10/c1-27(2)23-37(62-33(12)70)46(75)66-39(25-29(5)6)48(77)68-40(26-30(7)8)49(78)67-38(24-28(3)4)47(76)64-36(19-16-22-60-52(57)58)45(74)69-41(31(9)10)50(79)65-34(17-13-14-20-53)44(73)63-35(18-15-21-59-51(55)56)43(72)61-32(11)42(54)71/h27-32,34-41H,13-26,53H2,1-12H3,(H2,54,71)(H,61,72)(H,62,70)(H,63,73)(H,64,76)(H,65,79)(H,66,75)(H,67,78)(H,68,77)(H,69,74)(H4,55,56,59)(H4,57,58,60)/t32-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  WTTSARPTGKTHMH-YEBJWTNYSA-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: 1122.47

Molecular Weight (Monoisotopic): 1121.7761

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:

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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