(S)-N-(2-Amino-1-(4-(hyclroxymethyl)thiazol-2-yl)-2-methylpropyl)-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide

ID: ALA5285597

Chembl Id: CHEMBL5285597

Max Phase: Preclinical

Molecular Formula: C19H19ClF2N4O2S

Molecular Weight: 440.90

Names and Identifiers

Canonical SMILES:  CC(C)(N)[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1

Standard InChI:  InChI=1S/C19H19ClF2N4O2S/c1-19(2,23)16(18-24-10(7-27)8-29-18)26-17(28)14-4-3-13(25-14)9-5-11(21)15(20)12(22)6-9/h3-6,8,16,25,27H,7,23H2,1-2H3,(H,26,28)/t16-/m1/s1

Standard InChI Key:  QLQNZMHUDRCUTL-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5285597

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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: 440.90

Molecular Weight (Monoisotopic): 440.0885

AlogP: 3.77

#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: 13.70

CX Basic pKa: 8.85

CX LogP: 2.39

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.02

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