ID: ALA4099552

Max Phase: Preclinical

Molecular Formula: C36H43ClN8O5S

Molecular Weight: 735.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C36H43ClN8O5S/c1-20(2)30(34(50)42-27(10-6-16-41-36(39)40)31(47)35-44-26-9-3-4-11-29(26)51-35)45-33(49)28(19-22-7-5-8-23(37)17-22)43-32(48)25(38)18-21-12-14-24(46)15-13-21/h3-5,7-9,11-15,17,20,25,27-28,30,46H,6,10,16,18-19,38H2,1-2H3,(H,42,50)(H,43,48)(H,45,49)(H4,39,40,41)/t25-,27-,28-,30-/m0/s1

Standard InChI Key:  BSXDXRWDEZRHSA-RLAGABBFSA-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: 735.31

Molecular Weight (Monoisotopic): 734.2766

AlogP: 3.02

#Rotatable Bonds: 17

Polar Surface Area: 225.41

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.49

CX LogP: 3.20

CX LogD: 1.04

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.03

Np Likeness Score: -0.33

References

1. St-Georges C, Désilets A, Béliveau F, Ghinet M, Dion SP, Colombo É, Boudreault PL, Najmanovich RJ, Leduc R, Marsault É..  (2017)  Modulating the selectivity of matriptase-2 inhibitors with unnatural amino acids.,  129  [PMID:28219045] [10.1016/j.ejmech.2017.02.006]

Source

Source(1):

• Scientific Literature