ID: ALA2089123

Max Phase: Preclinical

Molecular Formula: C21H30N8O4S

Molecular Weight: 490.59

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C21H30N8O4S/c1-11(27-19(33)12(22)8-9-16(23)30)18(32)28-14(6-4-10-26-21(24)25)17(31)20-29-13-5-2-3-7-15(13)34-20/h2-3,5,7,11-12,14H,4,6,8-10,22H2,1H3,(H2,23,30)(H,27,33)(H,28,32)(H4,24,25,26)/t11-,12-,14-/m0/s1

Standard InChI Key:  FQROGHZFOUYCQG-OBJOEFQTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 490.59

Molecular Weight (Monoisotopic): 490.2111

AlogP: -0.68

#Rotatable Bonds: 13

Polar Surface Area: 219.17

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa: 11.60

CX LogP: -1.89

CX LogD: -4.35

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.08

Np Likeness Score: -0.43

References

1. Colombo E, Désilets A, Duchêne D, Chagnon F, Najmanovich R, Leduc R, Marsault E..  (2012)  Design and synthesis of potent, selective inhibitors of matriptase.,  3  (7): [PMID:24900505] [10.1021/ml3000534]

2.  (2016)  Matriptase inhibitors and uses thereof against orthomyxoviridae infections, 

Source

Source(2):

• Scientific Literature
• BindingDB Database