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

ID: ALA5200749

Chembl Id: CHEMBL5200749

PubChem CID: 168291059

Max Phase: Preclinical

Molecular Formula: C23H35N5O2S

Molecular Weight: 445.63

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H35N5O2S/c1-7-16-19(15(4)29)14(3)26-20(16)17-12-31-22(27-17)28-10-9-24-11-18(28)21(30)25-13-23(5,6)8-2/h12,18,24,26H,7-11,13H2,1-6H3,(H,25,30)

Standard InChI Key:  BLGWGNNAEUPERK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200749

   ---

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: 445.63

Molecular Weight (Monoisotopic): 445.2511

AlogP: 3.54

#Rotatable Bonds: 8

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: 3.81

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.96

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