(S)-N-(2-Amino-1-(5-(hydroxymethyl)thiazol-2-y1)-2-methylpropyl)-5-(4-(trifluoromethyl)phenyl)-1H-pyrrole-2-carboxarnide

ID: ALA5281889

Chembl Id: CHEMBL5281889

Max Phase: Preclinical

Molecular Formula: C20H21F3N4O2S

Molecular Weight: 438.48

Names and Identifiers

Canonical SMILES:  CC(C)(N)[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1

Standard InChI:  InChI=1S/C20H21F3N4O2S/c1-19(2,24)16(18-25-9-13(10-28)30-18)27-17(29)15-8-7-14(26-15)11-3-5-12(6-4-11)20(21,22)23/h3-9,16,26,28H,10,24H2,1-2H3,(H,27,29)/t16-/m1/s1

Standard InChI Key:  YQROJGWMOQGCGC-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5281889

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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: 438.48

Molecular Weight (Monoisotopic): 438.1337

AlogP: 3.86

#Rotatable Bonds: 6

Polar Surface Area: 104.03

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.02

CX Basic pKa: 8.84

CX LogP: 2.43

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.82

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