(R)-N-(4-Carbamimidoylphenyl)-2-cyclohexyl-2-((4-fluorophenyl)-sulfonamido)acetamide

ID: ALA4128554

Chembl Id: CHEMBL4128554

PubChem CID: 145960477

Max Phase: Preclinical

Molecular Formula: C21H25FN4O3S

Molecular Weight: 432.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C21H25FN4O3S/c22-16-8-12-18(13-9-16)30(28,29)26-19(14-4-2-1-3-5-14)21(27)25-17-10-6-15(7-11-17)20(23)24/h6-14,19,26H,1-5H2,(H3,23,24)(H,25,27)/t19-/m1/s1

Standard InChI Key:  YNTJJZQMTAZQND-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4128554

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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: 432.52

Molecular Weight (Monoisotopic): 432.1631

AlogP: 2.98

#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: 9.71

CX Basic pKa: 11.43

CX LogP: 2.72

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.18

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