(S)-N-(2-Amino-1-(4-(2-hydroxyethyl)thiazol-2-yl)ethyl)-5-(2-fluoro-4-(trifluoromethyl)phenyl)-1H-pyrrole-2-carboxamide

ID: ALA5278363

Chembl Id: CHEMBL5278363

Max Phase: Preclinical

Molecular Formula: C19H18F4N4O2S

Molecular Weight: 442.44

Names and Identifiers

Canonical SMILES:  NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1

Standard InChI:  InChI=1S/C19H18F4N4O2S/c20-13-7-10(19(21,22)23)1-2-12(13)14-3-4-15(26-14)17(29)27-16(8-24)18-25-11(5-6-28)9-30-18/h1-4,7,9,16,26,28H,5-6,8,24H2,(H,27,29)/t16-/m0/s1

Standard InChI Key:  BNLIEBFODQIJGR-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5278363

   ---

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: 442.44

Molecular Weight (Monoisotopic): 442.1087

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 104.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 8.37

CX LogP: 2.06

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

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