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

ID: ALA5177749

Chembl Id: CHEMBL5177749

PubChem CID: 168273190

Max Phase: Preclinical

Molecular Formula: C32H38Cl2N6O4S

Molecular Weight: 673.67

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1

Standard InChI:  InChI=1S/C32H38Cl2N6O4S/c1-32(2,3)38-31(42)37-24-12-14-40(15-13-24)30(41)28(17-20-6-4-8-22(16-20)29(35)36)39-45(43,44)25-9-5-7-21(18-25)26-11-10-23(33)19-27(26)34/h4-11,16,18-19,24,28,39H,12-15,17H2,1-3H3,(H3,35,36)(H2,37,38,42)/t28-/m0/s1

Standard InChI Key:  JXABLFYTPFRHJI-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA5177749

   ---

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: 673.67

Molecular Weight (Monoisotopic): 672.2052

AlogP: 4.92

#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: 10.02

CX Basic pKa: 11.47

CX LogP: 3.52

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.32

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