ID: ALA4245488

Max Phase: Preclinical

Molecular Formula: C55H101N19O10

Molecular Weight: 1188.54

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](Cc1cnc[nH]1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C55H101N19O10/c1-29(2)22-40(66-34(11)75)49(80)71-42(24-31(5)6)51(82)73-43(25-32(7)8)52(83)72-41(23-30(3)4)50(81)68-38(18-15-21-64-55(60)61)48(79)74-44(33(9)10)53(84)69-36(16-12-13-19-56)46(77)67-37(17-14-20-63-54(58)59)47(78)70-39(45(57)76)26-35-27-62-28-65-35/h27-33,36-44H,12-26,56H2,1-11H3,(H2,57,76)(H,62,65)(H,66,75)(H,67,77)(H,68,81)(H,69,84)(H,70,78)(H,71,80)(H,72,83)(H,73,82)(H,74,79)(H4,58,59,63)(H4,60,61,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  PAQAQOCZNBOJSG-FSLKYBNLSA-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: 1188.54

Molecular Weight (Monoisotopic): 1187.7979

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