ID: ALA4244211

Max Phase: Preclinical

Molecular Formula: C53H99N17O12

Molecular Weight: 1166.48

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](CC(=O)O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C53H99N17O12/c1-27(2)22-37(62-32(11)71)47(78)67-39(24-29(5)6)49(80)69-40(25-30(7)8)50(81)68-38(23-28(3)4)48(79)64-35(18-15-21-61-53(58)59)46(77)70-42(31(9)10)51(82)65-33(16-12-13-19-54)44(75)63-34(17-14-20-60-52(56)57)45(76)66-36(43(55)74)26-41(72)73/h27-31,33-40,42H,12-26,54H2,1-11H3,(H2,55,74)(H,62,71)(H,63,75)(H,64,79)(H,65,82)(H,66,76)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,72,73)(H4,56,57,60)(H4,58,59,61)/t33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1

Standard InChI Key:  QFGRBFXJHAZDPE-FYEYUANWSA-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: 1166.48

Molecular Weight (Monoisotopic): 1165.7659

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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