ID: ALA4778774

Max Phase: Preclinical

Molecular Formula: C40H66N4O8

Molecular Weight: 730.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C

Standard InChI:  InChI=1S/C40H66N4O8/c1-23(2)16-29(42-35(48)30-12-11-15-44(30)37(50)40-20-25-17-26(21-40)19-27(18-25)22-40)34(47)41-28(13-14-31(45)51-38(5,6)7)33(46)43-32(24(3)4)36(49)52-39(8,9)10/h23-30,32H,11-22H2,1-10H3,(H,41,47)(H,42,48)(H,43,46)/t25?,26?,27?,28-,29-,30-,32-,40?/m0/s1

Standard InChI Key:  BTUKXGLLDCYVCK-HFBSWMIKSA-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: 730.99

Molecular Weight (Monoisotopic): 730.4881

AlogP: 4.81

#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: 11.90

CX Basic pKa: 1.01

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.21

Np Likeness Score: -0.26

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