(S)-3-(3-(4-(3-tert-butylureido)piperidin-1-yl)-2-(4'-isopropoxybiphenyl-3-ylsulfonamido)-3-oxopropyl)benzimidamide

ID: ALA5174823

Chembl Id: CHEMBL5174823

PubChem CID: 168273017

Max Phase: Preclinical

Molecular Formula: C35H46N6O5S

Molecular Weight: 662.86

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-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/C35H46N6O5S/c1-23(2)46-29-14-12-25(13-15-29)26-9-7-11-30(22-26)47(44,45)40-31(21-24-8-6-10-27(20-24)32(36)37)33(42)41-18-16-28(17-19-41)38-34(43)39-35(3,4)5/h6-15,20,22-23,28,31,40H,16-19,21H2,1-5H3,(H3,36,37)(H2,38,39,43)/t31-/m0/s1

Standard InChI Key:  OVSAOEYRJCDJPA-HKBQPEDESA-N

Alternative Forms

1. Parent:

   

   ALA5174823

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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

Calculated Properties

Molecular Weight: 662.86

Molecular Weight (Monoisotopic): 662.3250

AlogP: 4.40

#Rotatable Bonds: 11

Polar Surface Area: 166.71

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.04

CX Basic pKa: 11.47

CX LogP: 2.93

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.15

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