ID: ALA2440159

Max Phase: Preclinical

Molecular Formula: C37H51N9O6S2

Molecular Weight: 782.01

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(Cc3ccc(OC)cc3)C2=O)cc1)C(N)=O

Standard InChI:  InChI=1S/C37H51N9O6S2/c1-3-4-8-27(31(39)47)43-33(49)28(9-5-6-19-38)45-34(50)29(10-7-20-42-36(40)41)44-32(48)25-15-11-23(12-16-25)21-30-35(51)46(37(53)54-30)22-24-13-17-26(52-2)18-14-24/h11-18,21,27-29H,3-10,19-20,22,38H2,1-2H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-21-/t27-,28-,29-/m0/s1

Standard InChI Key:  YMHFCJUACTWNJD-TZBNLSNDSA-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: 782.01

Molecular Weight (Monoisotopic): 781.3404

AlogP: 2.23

#Rotatable Bonds: 22

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: 1.79

CX LogD: -2.87

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.03

Np Likeness Score: -0.59

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