ID: ALA4745065

Max Phase: Preclinical

Molecular Formula: C39H64N4O8

Molecular Weight: 716.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCOC(=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)C12CC3CC(CC(C3)C1)C2)C(C)C

Standard InChI:  InChI=1S/C39H64N4O8/c1-9-15-50-36(48)32(24(4)5)42-33(45)28(12-13-31(44)51-38(6,7)8)40-34(46)29(16-23(2)3)41-35(47)30-11-10-14-43(30)37(49)39-20-25-17-26(21-39)19-27(18-25)22-39/h23-30,32H,9-22H2,1-8H3,(H,40,46)(H,41,47)(H,42,45)/t25?,26?,27?,28-,29-,30-,32-,39?/m0/s1

Standard InChI Key:  YIOHIKSEQZUJRV-SCDBPOTISA-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: 716.96

Molecular Weight (Monoisotopic): 716.4724

AlogP: 4.43

#Rotatable Bonds: 16

Polar Surface Area: 160.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa: 1.01

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.20

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