(4-(5-(7-fluoroquinolin-4-yl)-1-methyl-1H-imidazol-4-yl)-3,5-dimethylphenyl)methanamine

ID: ALA4778517

Chembl Id: CHEMBL4778517

PubChem CID: 138115329

Max Phase: Preclinical

Molecular Formula: C22H21FN4

Molecular Weight: 360.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12

Standard InChI:  InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3

Standard InChI Key:  WOAOENGFAAUUGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778517

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2. Alternative Forms:

   

   ALA4778517

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.44

Molecular Weight (Monoisotopic): 360.1750

AlogP: 4.52

#Rotatable Bonds: 3

Polar Surface Area: 56.73

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 4.13

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.69

References

1. Jahnke W,Erlanson DA,de Esch IJP,Johnson CN,Mortenson PN,Ochi Y,Urushima T.  (2020)  Fragment-to-Lead Medicinal Chemistry Publications in 2019.,  63  (24): [PMID:33226222] [10.1021/acs.jmedchem.0c01608]

2.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]

3. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

4. Li N, Yang H, Liu K, Zhou L, Huang Y, Cao D, Li Y, Sun Y, Yu A, Du Z, Yu F, Zhang Y, Wang B, Geng M, Li J, Xiong B, Xu S, Huang X, Liu T..  (2022)  Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors.,  65  (13.0): [PMID:35704853] [10.1021/acs.jmedchem.2c00709]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library