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

ID: ALA5191503

Chembl Id: CHEMBL5191503

PubChem CID: 168288662

Max Phase: Preclinical

Molecular Formula: C19H26N6O3S

Molecular Weight: 418.52

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26N6O3S/c1-4-12-16(11(3)26)10(2)23-17(12)13-9-29-19(24-13)25-6-5-21-7-14(25)18(28)22-8-15(20)27/h9,14,21,23H,4-8H2,1-3H3,(H2,20,27)(H,22,28)

Standard InChI Key:  XEDCRBOTMLRQJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191503

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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: 418.52

Molecular Weight (Monoisotopic): 418.1787

AlogP: 0.59

#Rotatable Bonds: 7

Polar Surface Area: 133.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.31

CX Basic pKa: 7.96

CX LogP: 0.41

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

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