ID: ALA5204191

Max Phase: Preclinical

Molecular Formula: C33H42N6O4S

Molecular Weight: 618.80

Representations

Canonical SMILES:  Cc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1

Standard InChI:  InChI=1S/C33H42N6O4S/c1-22-11-13-24(14-12-22)25-8-6-10-28(21-25)44(42,43)38-29(20-23-7-5-9-26(19-23)30(34)35)31(40)39-17-15-27(16-18-39)36-32(41)37-33(2,3)4/h5-14,19,21,27,29,38H,15-18,20H2,1-4H3,(H3,34,35)(H2,36,37,41)/t29-/m0/s1

Standard InChI Key:  QTNZVPFRMKRODX-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: 618.80

Molecular Weight (Monoisotopic): 618.2988

AlogP: 3.92

#Rotatable Bonds: 9

Polar Surface Area: 157.48

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.04

CX Basic pKa: 11.47

CX LogP: 2.82

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.23

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