3-Adamantan-1-ylmethyl-2-[4-chloro-phenylimino]-4-oxo-[1,3]thiazinane-6-carboxylic acid

ID: ALA3596390

Chembl Id: CHEMBL3596390

PubChem CID: 122182802

Max Phase: Preclinical

Molecular Formula: C22H25ClN2O3S

Molecular Weight: 432.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CC(=O)N(CC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1

Standard InChI:  InChI=1S/C22H25ClN2O3S/c23-16-1-3-17(4-2-16)24-21-25(19(26)8-18(29-21)20(27)28)12-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,13-15,18H,5-12H2,(H,27,28)/b24-21-

Standard InChI Key:  GLSLQFUJAMYDQX-FLFQWRMESA-N

Alternative Forms

1. Parent:

   

   ALA3596390

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.97

Molecular Weight (Monoisotopic): 432.1274

AlogP: 4.96

#Rotatable Bonds: 4

Polar Surface Area: 69.97

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.89

CX Basic pKa: 2.92

CX LogP: 4.62

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -0.90

References

1. Tedaldi L, Wagner GK.  (2014)  Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases,  5  (8): [10.1039/C4MD00086B]

Source

Source(1):

• Scientific Literature