ID: ALA5201137

Max Phase: Preclinical

Molecular Formula: C31H38N6O6S

Molecular Weight: 622.75

Representations

Canonical SMILES:  CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1

Standard InChI:  InChI=1S/C31H38N6O6S/c1-34-31(39)35-23-12-14-37(15-13-23)30(38)27(17-20-6-4-8-22(16-20)29(32)33)36-44(40,41)25-9-5-7-21(18-25)26-11-10-24(42-2)19-28(26)43-3/h4-11,16,18-19,23,27,36H,12-15,17H2,1-3H3,(H3,32,33)(H2,34,35,39)/t27-/m0/s1

Standard InChI Key:  MAGALRRMBKHPFW-MHZLTWQESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 622.75

Molecular Weight (Monoisotopic): 622.2574

AlogP: 2.46

#Rotatable Bonds: 11

Polar Surface Area: 175.94

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.02

CX Basic pKa: 11.47

CX LogP: 0.94

CX LogD: -0.96

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -1.02

References

1. Pilgram O, Keils A, Benary GE, Müller J, Merkl S, Ngaha S, Huber S, Chevillard F, Harbig A, Magdolen V, Heine A, Böttcher-Friebertshäuser E, Steinmetzer T..  (2022)  Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors.,  238  [PMID:35635944] [10.1016/j.ejmech.2022.114437]

Source

Source(1):

• Scientific Literature