ID: ALA4758370

Max Phase: Preclinical

Molecular Formula: C37H60N4O8

Molecular Weight: 688.91

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=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/C37H60N4O8/c1-21(2)14-27(32(44)38-26(11-12-29(42)49-36(5,6)7)31(43)40-30(22(3)4)34(46)48-8)39-33(45)28-10-9-13-41(28)35(47)37-18-23-15-24(19-37)17-25(16-23)20-37/h21-28,30H,9-20H2,1-8H3,(H,38,44)(H,39,45)(H,40,43)/t23?,24?,25?,26-,27-,28-,30-,37?/m0/s1

Standard InChI Key:  QFPQMHJTEAHDCI-MQHAVPDFSA-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: 688.91

Molecular Weight (Monoisotopic): 688.4411

AlogP: 3.65

#Rotatable Bonds: 14

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: 11.85

CX Basic pKa: 1.01

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.23

Np Likeness Score: -0.32

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