(S,E)-N-(2-(Diethylamino)ethyl)-2-(3-oxotetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-ylidene)-N-((2'-(2,2,2-trifluoroethoxy)-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)methyl)acetamide

ID: ALA4638207

Chembl Id: CHEMBL4638207

PubChem CID: 156012800

Max Phase: Preclinical

Molecular Formula: C30H33F6N3O4

Molecular Weight: 613.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2OCC(F)(F)F)cc1)C(=O)/C=C1/OC(=O)N2CCC[C@@H]12

Standard InChI:  InChI=1S/C30H33F6N3O4/c1-3-37(4-2)14-15-38(27(40)17-26-24-6-5-13-39(24)28(41)43-26)18-20-7-9-21(10-8-20)23-12-11-22(30(34,35)36)16-25(23)42-19-29(31,32)33/h7-12,16-17,24H,3-6,13-15,18-19H2,1-2H3/b26-17+/t24-/m0/s1

Standard InChI Key:  DYOHDHMNXATIDC-MSIOFZDNSA-N

Alternative Forms

1. Parent:

   

   ALA4638207

   ---

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: 613.60

Molecular Weight (Monoisotopic): 613.2375

AlogP: 6.48

#Rotatable Bonds: 11

Polar Surface Area: 62.32

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.01

CX LogP: 5.40

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.01

References

1. Huang F, Hu H, Wang K, Peng C, Xu W, Zhang Y, Gao J, Liu Y, Zhou H, Huang R, Li M, Shen J, Xu Y..  (2020)  Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.,  63  (13): [PMID:32459096] [10.1021/acs.jmedchem.0c00372]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature