ID: ALA4251139

Max Phase: Preclinical

Molecular Formula: C58H103N17O11

Molecular Weight: 1214.57

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(O)cc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C58H103N17O11/c1-31(2)26-43(67-36(11)76)52(82)72-45(28-33(5)6)54(84)74-46(29-34(7)8)55(85)73-44(27-32(3)4)53(83)69-41(18-15-25-66-58(63)64)51(81)75-47(35(9)10)56(86)70-39(16-12-13-23-59)49(79)68-40(17-14-24-65-57(61)62)50(80)71-42(48(60)78)30-37-19-21-38(77)22-20-37/h19-22,31-35,39-47,77H,12-18,23-30,59H2,1-11H3,(H2,60,78)(H,67,76)(H,68,79)(H,69,83)(H,70,86)(H,71,80)(H,72,82)(H,73,85)(H,74,84)(H,75,81)(H4,61,62,65)(H4,63,64,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  VPLLJYZQZYTDSI-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: 1214.57

Molecular Weight (Monoisotopic): 1213.8023

AlogP:

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Polar Surface Area:

Molecular Species:

HBA:

HBD:

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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