ID: ALA2440156

Max Phase: Preclinical

Molecular Formula: C35H46ClN9O5S2

Molecular Weight: 772.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1)C(N)=O

Standard InChI:  InChI=1S/C35H46ClN9O5S2/c1-2-3-7-25(29(38)46)42-31(48)26(8-4-5-18-37)44-32(49)27(9-6-19-41-34(39)40)43-30(47)22-12-10-21(11-13-22)20-28-33(50)45(35(51)52-28)24-16-14-23(36)15-17-24/h10-17,20,25-27H,2-9,18-19,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b28-20-/t25-,26-,27-/m0/s1

Standard InChI Key:  JHZWSNOBVYSRQP-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: 772.40

Molecular Weight (Monoisotopic): 771.2752

AlogP: 2.88

#Rotatable Bonds: 20

Polar Surface Area: 238.62

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa: 11.73

CX LogP: 2.49

CX LogD: -2.18

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.03

Np Likeness Score: -0.71

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