ID: ALA4103673

Max Phase: Preclinical

Molecular Formula: C42H45N9O6S

Molecular Weight: 803.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C42H45N9O6S/c43-30(20-24-11-15-27(52)16-12-24)38(55)49-34(21-25-13-17-28(53)18-14-25)39(56)50-35(22-26-23-47-31-7-2-1-6-29(26)31)40(57)48-33(9-5-19-46-42(44)45)37(54)41-51-32-8-3-4-10-36(32)58-41/h1-4,6-8,10-18,23,30,33-35,47,52-53H,5,9,19-22,43H2,(H,48,57)(H,49,55)(H,50,56)(H4,44,45,46)/t30-,33-,34-,35-/m0/s1

Standard InChI Key:  NGISGVXESYBXNH-RONNFESSSA-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: 803.95

Molecular Weight (Monoisotopic): 803.3214

AlogP: 3.14

#Rotatable Bonds: 18

Polar Surface Area: 261.43

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa: 11.59

CX LogP: 2.84

CX LogD: 1.17

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: -0.15

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