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

ID: ALA5190134

Chembl Id: CHEMBL5190134

PubChem CID: 168283968

Max Phase: Preclinical

Molecular Formula: C22H33N5O2S

Molecular Weight: 431.61

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H33N5O2S/c1-7-15-18(14(3)28)13(2)25-19(15)16-11-30-21(26-16)27-9-8-23-10-17(27)20(29)24-12-22(4,5)6/h11,17,23,25H,7-10,12H2,1-6H3,(H,24,29)

Standard InChI Key:  BIQUDHDFGPBAHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190134

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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: 431.61

Molecular Weight (Monoisotopic): 431.2355

AlogP: 3.15

#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: 13.43

CX Basic pKa: 7.96

CX LogP: 3.37

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.14

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