rac-((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)leucine

ID: ALA5220968

Chembl Id: CHEMBL5220968

PubChem CID: 25174133

Max Phase: Preclinical

Molecular Formula: C19H23Cl2N3O4

Molecular Weight: 428.32

Names and Identifiers

Canonical SMILES:  CC(C)CC(N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16?,17-/m0/s1

Standard InChI Key:  NTCCRGGIJNDEAB-DJNXLDHESA-N

Alternative Forms

1. Parent:

   

   ALA5220968

   2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

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: 428.32

Molecular Weight (Monoisotopic): 427.1066

AlogP: 3.32

#Rotatable Bonds: 10

Polar Surface Area: 104.45

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.64

CX Basic pKa: 8.30

CX LogP: -0.90

CX LogD: -2.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.60

References

1. Paulsson-Habegger L, Snabaitis AK, Wren SP..  (2021)  Enzyme inhibition as a potential therapeutic strategy to treat COVID-19 infection.,  48  [PMID:34543844] [10.1016/j.bmc.2021.116389]

Source

Source(1):

• Scientific Literature