ID: ALA4762326

Max Phase: Preclinical

Molecular Formula: C37H57N5O8

Molecular Weight: 699.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCCC1)C(C)C

Standard InChI:  InChI=1S/C37H57N5O8/c1-24(2)22-28(39-34(46)29-16-13-21-42(29)36(48)49-23-26-14-9-8-10-15-26)33(45)38-27(17-18-30(43)50-37(5,6)7)32(44)40-31(25(3)4)35(47)41-19-11-12-20-41/h8-10,14-15,24-25,27-29,31H,11-13,16-23H2,1-7H3,(H,38,45)(H,39,46)(H,40,44)/t27-,28-,29-,31-/m0/s1

Standard InChI Key:  WYNLSHVWRBGDAV-KECWCRPSSA-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: 699.89

Molecular Weight (Monoisotopic): 699.4207

AlogP: 3.69

#Rotatable Bonds: 15

Polar Surface Area: 163.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.90

CX Basic pKa:

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.23

Np Likeness Score: -0.52

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