N-2-[4-[[1-Adamantanecarbonyl]-1-piperazinyl]-2-oxoethyl]-2-chloropropenamide

ID: ALA5268027

Chembl Id: CHEMBL5268027

Max Phase: Preclinical

Molecular Formula: C20H28ClN3O3

Molecular Weight: 393.92

Names and Identifiers

Canonical SMILES:  C=C(Cl)C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1

Standard InChI:  InChI=1S/C20H28ClN3O3/c1-13(21)18(26)22-12-17(25)23-2-4-24(5-3-23)19(27)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,1-12H2,(H,22,26)

Standard InChI Key:  SIHUXPMYJOLFHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268027

   ---

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: 393.92

Molecular Weight (Monoisotopic): 393.1819

AlogP: 1.74

#Rotatable Bonds: 4

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 1.17

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.91

References

1. Mader L, Watt SKI, Iyer HR, Nguyen L, Kaur H, Keillor JW..  (2023)  The war on hTG2: warhead optimization in small molecule human tissue transglutaminase inhibitors.,  14  (2.0): [PMID:36846370] [10.1039/d2md00378c]

Source

Source(1):

• Scientific Literature