ID: ALA3660190

Max Phase: Preclinical

Molecular Formula: C37H48N6O6S

Molecular Weight: 704.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1

Standard InChI:  InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1

Standard InChI Key:  JPGNXUNXIAMWMQ-JHOUSYSJSA-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: 704.89

Molecular Weight (Monoisotopic): 704.3356

AlogP: 3.15

#Rotatable Bonds: 18

Polar Surface Area: 192.57

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.17

CX Basic pKa: 11.40

CX LogP: 2.78

CX LogD: -1.44

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.07

Np Likeness Score: -0.44

References

1.  (2013)  Trypsin-like serine protease inhibitors, and their preparation and use, 

Source

Source(1):

• BindingDB Database