(R)-N-(4-Carbamimidoylphenyl)-2-((4-methylphenyl)sulfonamido)-2-phenylacetamide

ID: ALA4129836

Chembl Id: CHEMBL4129836

PubChem CID: 145960760

Max Phase: Preclinical

Molecular Formula: C22H22N4O3S

Molecular Weight: 422.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H22N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h2-14,20,26H,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1

Standard InChI Key:  YDYVYWWEAYYRHA-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4129836

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.51

Molecular Weight (Monoisotopic): 422.1413

AlogP: 2.94

#Rotatable Bonds: 7

Polar Surface Area: 125.14

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.32

CX Basic pKa: 11.52

CX LogP: 2.69

CX LogD: 0.74

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.22

References

1. Pant SM, Mukonoweshuro A, Desai B, Ramjee MK, Selway CN, Tarver GJ, Wright AG, Birchall K, Chapman TM, Tervonen TA, Klefström J..  (2018)  Design, Synthesis, and Testing of Potent, Selective Hepsin Inhibitors via Application of an Automated Closed-Loop Optimization Platform.,  61  (10): [PMID:29701962] [10.1021/acs.jmedchem.7b01698]

Source

Source(1):

• Scientific Literature