ID: ALA4787949

Max Phase: Preclinical

Molecular Formula: C42H68N4O8

Molecular Weight: 757.03

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)OC1CCCCC1)C(C)C

Standard InChI:  InChI=1S/C42H68N4O8/c1-25(2)18-32(44-38(50)33-14-11-17-46(33)40(52)42-22-27-19-28(23-42)21-29(20-27)24-42)37(49)43-31(15-16-34(47)54-41(5,6)7)36(48)45-35(26(3)4)39(51)53-30-12-9-8-10-13-30/h25-33,35H,8-24H2,1-7H3,(H,43,49)(H,44,50)(H,45,48)/t27?,28?,29?,31-,32-,33-,35-,42?/m0/s1

Standard InChI Key:  HJGJSWLTLXZMRC-GSNINTCBSA-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: 757.03

Molecular Weight (Monoisotopic): 756.5037

AlogP: 5.35

#Rotatable Bonds: 15

Polar Surface Area: 160.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.89

CX Basic pKa: 1.01

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.19

Np Likeness Score: -0.23

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