rac-1-(4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)thiazol-2-yl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide

ID: ALA5205271

Chembl Id: CHEMBL5205271

PubChem CID: 168294230

Max Phase: Preclinical

Molecular Formula: C20H26F3N5O2S

Molecular Weight: 457.52

Names and Identifiers

Canonical SMILES:  CCc1c(-c2csc(N3CCNCC3C(=O)NCCC(F)(F)F)n2)[nH]c(C)c1C(C)=O

Standard InChI:  InChI=1S/C20H26F3N5O2S/c1-4-13-16(12(3)29)11(2)26-17(13)14-10-31-19(27-14)28-8-7-24-9-15(28)18(30)25-6-5-20(21,22)23/h10,15,24,26H,4-9H2,1-3H3,(H,25,30)

Standard InChI Key:  PLKCLYWKGAEBFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205271

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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: 457.52

Molecular Weight (Monoisotopic): 457.1759

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 90.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.41

CX Basic pKa: 7.96

CX LogP: 2.51

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.19

References

1. Dalle Vedove A, Cazzanelli G, Batiste L, Marchand JR, Spiliotopoulos D, Corsi J, D'Agostino VG, Caflisch A, Lolli G..  (2022)  Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.,  13  (9.0): [PMID:36105334] [10.1021/acsmedchemlett.2c00173]

Source

Source(1):

• Scientific Literature