ID: ALA3126388

Max Phase: Preclinical

Molecular Formula: C34H66ClN11O5

Molecular Weight: 744.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C

Standard InChI:  InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)/t24-,25-,26-,29-/m0/s1

Standard InChI Key:  NHBJTTGFHCHQHS-VZTVMPNDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 744.43

Molecular Weight (Monoisotopic): 743.4937

AlogP: 1.19

#Rotatable Bonds: 30

Polar Surface Area: 283.29

Molecular Species: BASE

HBA: 8

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.00

CX Basic pKa: 11.93

CX LogP: 0.69

CX LogD: -6.05

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.02

Np Likeness Score: 0.30

References

1. Gagnon H, Beauchemin S, Kwiatkowska A, Couture F, D'Anjou F, Levesque C, Dufour F, Desbiens AR, Vaillancourt R, Bernard S, Desjardins R, Malouin F, Dory YL, Day R..  (2014)  Optimization of furin inhibitors to protect against the activation of influenza hemagglutinin H5 and Shiga toxin.,  57  (1): [PMID:24359257] [10.1021/jm400633d]

2. Kumar R, Juillerat-Jeanneret L, Golshayan D..  (2016)  Notch Antagonists: Potential Modulators of Cancer and Inflammatory Diseases.,  59  (17): [PMID:27045975] [10.1021/acs.jmedchem.5b01516]

3. Shagufta, Ahmad I..  (2021)  The race to treat COVID-19: Potential therapeutic agents for the prevention and treatment of SARS-CoV-2.,  213  [PMID:33486200] [10.1016/j.ejmech.2021.113157]

Source

Source(1):

• Scientific Literature