(R)-2-[2-Amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]thiazole-4-carboxylicacid

ID: ALA5285415

Chembl Id: CHEMBL5285415

Max Phase: Preclinical

Molecular Formula: C18H14F4N4O3S

Molecular Weight: 442.39

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14F4N4O3S/c19-10-5-8(1-2-9(10)18(20,21)22)11-3-4-12(24-11)15(27)25-13(6-23)16-26-14(7-30-16)17(28)29/h1-5,7,13,24H,6,23H2,(H,25,27)(H,28,29)/t13-/m1/s1

Standard InChI Key:  BAFHRYZGBBCPRD-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5285415

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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: 442.39

Molecular Weight (Monoisotopic): 442.0723

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 121.10

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.14

CX Basic pKa: 8.37

CX LogP: 0.29

CX LogD: 0.25

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.11

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