ID: ALA4746549

Max Phase: Preclinical

Molecular Formula: C36H54N4O9

Molecular Weight: 686.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCOC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C36H54N4O9/c1-9-20-47-34(45)30(24(4)5)39-31(42)26(17-18-29(41)49-36(6,7)8)37-32(43)27(21-23(2)3)38-33(44)28-16-13-19-40(28)35(46)48-22-25-14-11-10-12-15-25/h9-12,14-15,23-24,26-28,30H,1,13,16-22H2,2-8H3,(H,37,43)(H,38,44)(H,39,42)/t26-,27-,28-,30-/m0/s1

Standard InChI Key:  HNRZCSUSVOVMCI-NUISNXNRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 686.85

Molecular Weight (Monoisotopic): 686.3891

AlogP: 3.80

#Rotatable Bonds: 17

Polar Surface Area: 169.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.82

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.38

References

1. Wang P,Wadsworth PA,Dvorak NM,Singh AK,Chen H,Liu Z,Zhou R,Holthauzen LMF,Zhou J,Laezza F.  (2020)  Design, Synthesis, and Pharmacological Evaluation of Analogues Derived from the PLEV Tetrapeptide as Protein-Protein Interaction Modulators of Voltage-Gated Sodium Channel 1.6.,  63  (20): [PMID:33054193] [10.1021/acs.jmedchem.0c00531]

Source

Source(1):

• Scientific Literature