ID: ALA2440349

Max Phase: Preclinical

Molecular Formula: C35H47N9O6S

Molecular Weight: 721.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O

Standard InChI:  InChI=1S/C35H47N9O6S/c1-2-3-11-25(29(37)45)41-31(47)26(12-7-18-36)43-32(48)27(13-8-19-40-34(38)39)42-30(46)24-16-14-22(15-17-24)20-28-33(49)44(35(50)51-28)21-23-9-5-4-6-10-23/h4-6,9-10,14-17,20,25-27H,2-3,7-8,11-13,18-19,21,36H2,1H3,(H2,37,45)(H,41,47)(H,42,46)(H,43,48)(H4,38,39,40)/b28-20-/t25-,26-,27-/m0/s1

Standard InChI Key:  GKNYOJRMGRLFQB-PCILOFRHSA-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: 721.88

Molecular Weight (Monoisotopic): 721.3370

AlogP: 1.67

#Rotatable Bonds: 20

Polar Surface Area: 255.69

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa: 11.72

CX LogP: 0.61

CX LogD: -3.59

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.04

Np Likeness Score: -0.56

References

1. Nitsche C, Schreier VN, Behnam MA, Kumar A, Bartenschlager R, Klein CD..  (2013)  Thiazolidinone-peptide hybrids as dengue virus protease inhibitors with antiviral activity in cell culture.,  56  (21): [PMID:24083834] [10.1021/jm400828u]

Source

Source(1):

• Scientific Literature