ID: ALA4247378

Max Phase: Preclinical

Molecular Formula: C54H102N18O11

Molecular Weight: 1179.52

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](CCC(N)=O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C54H102N18O11/c1-28(2)24-38(64-33(11)73)48(79)69-40(26-30(5)6)50(81)71-41(27-31(7)8)51(82)70-39(25-29(3)4)49(80)67-37(18-15-23-63-54(60)61)47(78)72-43(32(9)10)52(83)68-35(16-12-13-21-55)46(77)66-36(17-14-22-62-53(58)59)45(76)65-34(44(57)75)19-20-42(56)74/h28-32,34-41,43H,12-27,55H2,1-11H3,(H2,56,74)(H2,57,75)(H,64,73)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,79)(H,70,82)(H,71,81)(H,72,78)(H4,58,59,62)(H4,60,61,63)/t34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1

Standard InChI Key:  DNPNJIIMQSBAFL-NOCWAKEYSA-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: 1179.52

Molecular Weight (Monoisotopic): 1178.7975

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