ID: ALA4085021

Max Phase: Preclinical

Molecular Formula: C37H41N9O6S2

Molecular Weight: 771.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C37H41N9O6S2/c38-26(16-21-7-11-24(47)12-8-21)33(50)44-29(17-22-9-13-25(48)14-10-22)34(51)45-30(18-23-19-53-20-42-23)35(52)43-28(5-3-15-41-37(39)40)32(49)36-46-27-4-1-2-6-31(27)54-36/h1-2,4,6-14,19-20,26,28-30,47-48H,3,5,15-18,38H2,(H,43,52)(H,44,50)(H,45,51)(H4,39,40,41)/t26-,28-,29-,30-/m0/s1

Standard InChI Key:  WHTKMCKEGVQWOA-SYKYGTKKSA-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: 771.93

Molecular Weight (Monoisotopic): 771.2621

AlogP: 2.12

#Rotatable Bonds: 18

Polar Surface Area: 258.53

Molecular Species: BASE

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa: 11.40

CX LogP: 1.43

CX LogD: -0.24

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.03

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