3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoro-benzamide

ID: ALA5172311

Chembl Id: CHEMBL5172311

PubChem CID: 138753248

Max Phase: Preclinical

Molecular Formula: C20H23FN4O3

Molecular Weight: 386.43

Names and Identifiers

Canonical SMILES:  COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1

Standard InChI:  InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)

Standard InChI Key:  VDAMWMOTTUWVPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172311

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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: 386.43

Molecular Weight (Monoisotopic): 386.1754

AlogP: 1.82

#Rotatable Bonds: 7

Polar Surface Area: 83.98

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.80

CX LogP: 1.72

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.14

References

1. Chen X, Xu J, Wang X, Long G, You Q, Guo X..  (2021)  Targeting WD Repeat-Containing Protein 5 (WDR5): A Medicinal Chemistry Perspective.,  64  (15.0): [PMID:34283608] [10.1021/acs.jmedchem.1c00037]

2. Vaidergorn MM, da Silva Emery F, Ganesan A..  (2021)  From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD).,  64  (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787]

Source

Source(1):

• Scientific Literature