ID: ALA4242768

Max Phase: Preclinical

Molecular Formula: C55H105N17O10

Molecular Weight: 1164.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C55H105N17O10/c1-14-34(12)44(45(57)74)72-48(77)38(21-18-24-63-55(60)61)65-46(75)36(19-15-16-22-56)67-53(82)43(33(10)11)71-47(76)37(20-17-23-62-54(58)59)66-50(79)40(26-30(4)5)69-52(81)42(28-32(8)9)70-51(80)41(27-31(6)7)68-49(78)39(25-29(2)3)64-35(13)73/h29-34,36-44H,14-28,56H2,1-13H3,(H2,57,74)(H,64,73)(H,65,75)(H,66,79)(H,67,82)(H,68,78)(H,69,81)(H,70,80)(H,71,76)(H,72,77)(H4,58,59,62)(H4,60,61,63)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  LXDWQPBYWAMHHV-BNMZFGTOSA-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: 1164.55

Molecular Weight (Monoisotopic): 1163.8230

AlogP:

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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