(S)-Methyl 2-(2-amino-1-(5-(3-fluoro-4-(trifluoromethyl)phenyl)-1H-pyrrole-2-carboxamido)ethyl)thiazole-4-carboxylate

ID: ALA5291108

Chembl Id: CHEMBL5291108

Max Phase: Preclinical

Molecular Formula: C19H16F4N4O3S

Molecular Weight: 456.42

Names and Identifiers

Canonical SMILES:  COC(=O)c1csc([C@H](CN)NC(=O)c2ccc(-c3ccc(C(F)(F)F)c(F)c3)[nH]2)n1

Standard InChI:  InChI=1S/C19H16F4N4O3S/c1-30-18(29)15-8-31-17(27-15)14(7-24)26-16(28)13-5-4-12(25-13)9-2-3-10(11(20)6-9)19(21,22)23/h2-6,8,14,25H,7,24H2,1H3,(H,26,28)/t14-/m0/s1

Standard InChI Key:  RZQZLYXTQXQDPB-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5291108

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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: 456.42

Molecular Weight (Monoisotopic): 456.0879

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 110.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.34

CX LogP: 2.70

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.19

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