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

ID: ALA5190709

Chembl Id: CHEMBL5190709

PubChem CID: 168280412

Max Phase: Preclinical

Molecular Formula: C19H24F3N5O2S

Molecular Weight: 443.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24F3N5O2S/c1-4-12-15(11(3)28)10(2)25-16(12)13-8-30-18(26-13)27-6-5-23-7-14(27)17(29)24-9-19(20,21)22/h8,14,23,25H,4-7,9H2,1-3H3,(H,24,29)

Standard InChI Key:  JXNLBIYDIOVKCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190709

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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: 443.50

Molecular Weight (Monoisotopic): 443.1603

AlogP: 2.67

#Rotatable Bonds: 6

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: 11.59

CX Basic pKa: 7.96

CX LogP: 2.70

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.36

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