ID: ALA4083908

Max Phase: Preclinical

Molecular Formula: C37H45N7O4S

Molecular Weight: 683.88

Molecule Type: Small molecule

Representations

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

Standard InChI Key:  UWLDODQTTHDXRJ-DTXPUJKBSA-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: 4.26

#Rotatable Bonds: 19

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: 11.93

CX Basic pKa: 11.60

CX LogP: 4.45

CX LogD: 2.47

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.04

Np Likeness Score: -0.39

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