ID: ALA4278214

Max Phase: Preclinical

Molecular Formula: C51H91N15O8

Molecular Weight: 1042.39

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)NCc1ccc(C(=N)N)c(N)c1)C(C)C

Standard InChI:  InChI=1S/C51H91N15O8/c1-27(2)21-38(60-32(11)67)46(70)63-40(23-29(5)6)48(72)65-41(24-30(7)8)49(73)64-39(22-28(3)4)47(71)61-37(16-14-20-58-51(56)57)45(69)66-42(31(9)10)50(74)62-36(15-12-13-19-52)44(68)59-26-33-17-18-34(43(54)55)35(53)25-33/h17-18,25,27-31,36-42H,12-16,19-24,26,52-53H2,1-11H3,(H3,54,55)(H,59,68)(H,60,67)(H,61,71)(H,62,74)(H,63,70)(H,64,73)(H,65,72)(H,66,69)(H4,56,57,58)/t36-,37-,38+,39-,40-,41-,42-/m0/s1

Standard InChI Key:  DWOCMFAZGROEEY-CNXVDZONSA-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: 1042.39

Molecular Weight (Monoisotopic): 1041.7175

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:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Dianati V, Navals P, Couture F, Desjardins R, Dame A, Kwiatkowska A, Day R, Dory YL..  (2018)  Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue.,  61  (24): [PMID:30501188] [10.1021/acs.jmedchem.8b01381]

Source

Source(1):

• Scientific Literature