ID: ALA2440164

Max Phase: Preclinical

Molecular Formula: C36H49N9O6S

Molecular Weight: 735.91

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(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O

Standard InChI:  InChI=1S/C36H49N9O6S/c1-2-3-12-26(30(38)46)42-32(48)27(13-7-8-19-37)44-33(49)28(14-9-20-41-35(39)40)43-31(47)25-17-15-23(16-18-25)21-29-34(50)45(36(51)52-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(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:  VGTSURSLRBIKHJ-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: 735.91

Molecular Weight (Monoisotopic): 735.3527

AlogP: 2.06

#Rotatable Bonds: 21

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: 12.21

CX Basic pKa: 11.73

CX LogP: 1.06

CX LogD: -3.61

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: -0.54

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