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

ID: ALA5184671

Chembl Id: CHEMBL5184671

PubChem CID: 168282562

Max Phase: Preclinical

Molecular Formula: C21H31N5O3S

Molecular Weight: 433.58

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H31N5O3S/c1-4-15-18(14(3)28)13(2)24-19(15)16-12-30-21(25-16)26-9-8-22-11-17(26)20(29)23-7-5-6-10-27/h12,17,22,24,27H,4-11H2,1-3H3,(H,23,29)

Standard InChI Key:  BZHIMJWVFLBIRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184671

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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: 433.58

Molecular Weight (Monoisotopic): 433.2148

AlogP: 1.88

#Rotatable Bonds: 9

Polar Surface Area: 110.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 7.96

CX LogP: 1.63

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.85

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