ID: ALA4100506

Max Phase: Preclinical

Molecular Formula: C37H45N7O4S

Molecular Weight: 683.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C37H45N7O4S/c1-24(2)32(35(48)42-28(17-11-23-40-37(38)39)33(46)36-43-27-16-9-10-18-30(27)49-36)44-34(47)29(21-19-25-12-5-3-6-13-25)41-31(45)22-20-26-14-7-4-8-15-26/h3-10,12-16,18,24,28-29,32H,11,17,19-23H2,1-2H3,(H,41,45)(H,42,48)(H,44,47)(H4,38,39,40)/t28-,29-,32-/m0/s1

Standard InChI Key:  XILLYJBTJGUMQI-OLWNVYNHSA-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: 683.88

Molecular Weight (Monoisotopic): 683.3254

AlogP: 4.12

#Rotatable Bonds: 18

Polar Surface Area: 179.16

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa: 11.59

CX LogP: 4.36

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.04

Np Likeness Score: -0.36

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