ID: ALA4248565

Max Phase: Preclinical

Molecular Formula: C55H106N20O10

Molecular Weight: 1207.58

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](CCCNC(=N)N)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C55H106N20O10/c1-29(2)25-39(67-34(11)76)48(81)72-41(27-31(5)6)50(83)74-42(28-32(7)8)51(84)73-40(26-30(3)4)49(82)70-38(20-16-24-66-55(62)63)47(80)75-43(33(9)10)52(85)71-36(17-12-13-21-56)46(79)69-37(19-15-23-65-54(60)61)45(78)68-35(44(57)77)18-14-22-64-53(58)59/h29-33,35-43H,12-28,56H2,1-11H3,(H2,57,77)(H,67,76)(H,68,78)(H,69,79)(H,70,82)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,80)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  NGTHYENJBQAZNI-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: 1207.58

Molecular Weight (Monoisotopic): 1206.8401

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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