ID: ALA5188015

Max Phase: Preclinical

Molecular Formula: C33H40F2N6O5S

Molecular Weight: 670.78

Representations

Canonical SMILES:  CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cc(F)c(CO)c(F)c3)c2)CC1

Standard InChI:  InChI=1S/C33H40F2N6O5S/c1-33(2,3)39-32(44)38-24-10-12-41(13-11-24)31(43)29(15-20-6-4-8-22(14-20)30(36)37)40-47(45,46)25-9-5-7-21(16-25)23-17-27(34)26(19-42)28(35)18-23/h4-9,14,16-18,24,29,40,42H,10-13,15,19H2,1-3H3,(H3,36,37)(H2,38,39,44)/t29-/m0/s1

Standard InChI Key:  BPYPDENBYSZZKK-LJAQVGFWSA-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: 670.78

Molecular Weight (Monoisotopic): 670.2749

AlogP: 3.39

#Rotatable Bonds: 10

Polar Surface Area: 177.71

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.03

CX Basic pKa: 11.47

CX LogP: 1.83

CX LogD: -0.08

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -1.08

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