ID: ALA4243204

Max Phase: Preclinical

Molecular Formula: C59H106N20O10

Molecular Weight: 1255.63

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](Cc1ccc(NC(=N)N)cc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C59H106N20O10/c1-31(2)26-43(70-36(11)80)52(85)76-45(28-33(5)6)54(87)78-46(29-34(7)8)55(88)77-44(27-32(3)4)53(86)73-41(18-15-25-69-58(64)65)51(84)79-47(35(9)10)56(89)74-39(16-12-13-23-60)49(82)72-40(17-14-24-68-57(62)63)50(83)75-42(48(61)81)30-37-19-21-38(22-20-37)71-59(66)67/h19-22,31-35,39-47H,12-18,23-30,60H2,1-11H3,(H2,61,81)(H,70,80)(H,72,82)(H,73,86)(H,74,89)(H,75,83)(H,76,85)(H,77,88)(H,78,87)(H,79,84)(H4,62,63,68)(H4,64,65,69)(H4,66,67,71)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  JABLDSXJWDBVCJ-CSYZDTNESA-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: 1255.63

Molecular Weight (Monoisotopic): 1254.8401

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