N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

ID: ALA4441671

Chembl Id: CHEMBL4441671

PubChem CID: 138319680

Max Phase: Preclinical

Molecular Formula: C25H22Cl2FN5O

Molecular Weight: 498.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1

Standard InChI:  InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)

Standard InChI Key:  ZPVQIJIWGMKMQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441671

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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: 498.39

Molecular Weight (Monoisotopic): 497.1185

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 75.70

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.82

CX LogP: 4.86

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.35

References

1. Tian J, Teuscher KB, Aho ER, Alvarado JR, Mills JJ, Meyers KM, Gogliotti RD, Han C, Macdonald JD, Sai J, Shaw JG, Sensintaffar JL, Zhao B, Rietz TA, Thomas LR, Payne WG, Moore WJ, Stott GM, Kondo J, Inoue M, Coffey RJ, Tansey WP, Stauffer SR, Lee T, Fesik SW..  (2020)  Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.,  63  (2): [PMID:31858797] [10.1021/acs.jmedchem.9b01608]

Source

Source(1):

• Scientific Literature