(R)-2-(2-Amino-1-(5-(3-fluoro-4-(trifluoromethyl)phenyl)-1H-pyrrole-2-carboxamido)ethyl)thiazole-4-carboxamide

ID: ALA5283386

Chembl Id: CHEMBL5283386

Max Phase: Preclinical

Molecular Formula: C18H15F4N5O2S

Molecular Weight: 441.41

Names and Identifiers

Canonical SMILES:  NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(C(N)=O)cs1

Standard InChI:  InChI=1S/C18H15F4N5O2S/c19-10-5-8(1-2-9(10)18(20,21)22)11-3-4-12(25-11)16(29)26-13(6-23)17-27-14(7-30-17)15(24)28/h1-5,7,13,25H,6,23H2,(H2,24,28)(H,26,29)/t13-/m1/s1

Standard InChI Key:  GOLOIYFALFNYGX-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5283386

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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: 441.41

Molecular Weight (Monoisotopic): 441.0883

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 126.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.68

CX Basic pKa: 8.34

CX LogP: 1.74

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.21

References

1. Curreli F, Ahmed S, Benedict Victor SM, Iusupov IR, Spiridonov EA, Belov DS, Altieri A, Kurkin AV, Debnath AK..  (2021)  Design, synthesis, and antiviral activity of a series of CD4-mimetic small-molecule HIV-1 entry inhibitors.,  32  [PMID:33461144] [10.1016/j.bmc.2021.116000]

Source

Source(1):

• Scientific Literature