rac-2-cyano-N-(2-(cyclobutylamino)-2-oxoethyl)-2-(6-(4-(4-methylpiperazine-1-carbonyl)phenyl)benzo[d]thiazol-2-yl)acetamide

ID: ALA4544715

Chembl Id: CHEMBL4544715

PubChem CID: 138632638

Max Phase: Preclinical

Molecular Formula: C28H30N6O3S

Molecular Weight: 530.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CCC5)sc4c3)cc2)CC1

Standard InChI:  InChI=1S/C28H30N6O3S/c1-33-11-13-34(14-12-33)28(37)19-7-5-18(6-8-19)20-9-10-23-24(15-20)38-27(32-23)22(16-29)26(36)30-17-25(35)31-21-3-2-4-21/h5-10,15,21-22H,2-4,11-14,17H2,1H3,(H,30,36)(H,31,35)

Standard InChI Key:  KDXNZYNRYYPCDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4544715

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.65

Molecular Weight (Monoisotopic): 530.2100

AlogP: 2.74

#Rotatable Bonds: 7

Polar Surface Area: 118.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.28

CX Basic pKa: 6.86

CX LogP: 1.94

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -1.70

References

1. Meng W, Adam LP, Behnia K, Zhao L, Yang R, Kopcho LM, Locke GA, Taylor DS, Yin X, Wexler RR, Finlay H..  (2019)  Benzothiazole-based compounds as potent endothelial lipase inhibitors.,  29  (20): [PMID:31519373] [10.1016/j.bmcl.2019.126673]

Source

Source(1):

• Scientific Literature