ID: ALA4792323

Max Phase: Preclinical

Molecular Formula: C38H62N4O8

Molecular Weight: 702.93

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C38H62N4O8/c1-9-49-35(47)31(23(4)5)41-32(44)27(12-13-30(43)50-37(6,7)8)39-33(45)28(15-22(2)3)40-34(46)29-11-10-14-42(29)36(48)38-19-24-16-25(20-38)18-26(17-24)21-38/h22-29,31H,9-21H2,1-8H3,(H,39,45)(H,40,46)(H,41,44)/t24?,25?,26?,27-,28-,29-,31-,38?/m0/s1

Standard InChI Key:  RULYTWZQUBQYFX-NQTIFDCTSA-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: 702.93

Molecular Weight (Monoisotopic): 702.4568

AlogP: 4.04

#Rotatable Bonds: 15

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: 11.87

CX Basic pKa: 1.01

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.22

Np Likeness Score: -0.40

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