ID: ALA2440154

Max Phase: Preclinical

Molecular Formula: C36H49N9O6S2

Molecular Weight: 767.98

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(OC)cc3)C2=O)cc1)C(N)=O

Standard InChI:  InChI=1S/C36H49N9O6S2/c1-3-4-8-26(30(38)46)42-32(48)27(9-5-6-19-37)44-33(49)28(10-7-20-41-35(39)40)43-31(47)23-13-11-22(12-14-23)21-29-34(50)45(36(52)53-29)24-15-17-25(51-2)18-16-24/h11-18,21,26-28H,3-10,19-20,37H2,1-2H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1

Standard InChI Key:  ZCGOISVPZRONPW-KWGJCFFGSA-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: 767.98

Molecular Weight (Monoisotopic): 767.3247

AlogP: 2.24

#Rotatable Bonds: 21

Polar Surface Area: 247.85

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa: 11.73

CX LogP: 1.72

CX LogD: -2.94

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: -0.60

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