6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA5173004

Chembl Id: CHEMBL5173004

PubChem CID: 164517203

Max Phase: Preclinical

Molecular Formula: C25H24N4O

Molecular Weight: 396.49

Names and Identifiers

Canonical SMILES:  C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C25H24N4O/c1-17(18-5-3-2-4-6-18)30-21-9-7-19(8-10-21)23-15-22-24(20-11-13-26-14-12-20)27-16-28-25(22)29-23/h2-11,15-17,26H,12-14H2,1H3,(H,27,28,29)/t17-/m0/s1

Standard InChI Key:  VLMCQFYFLOLDQX-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5173004

   ---

2. Alternative Forms:

   

   ALA5173004

   ---

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: 396.49

Molecular Weight (Monoisotopic): 396.1950

AlogP: 5.14

#Rotatable Bonds: 5

Polar Surface Area: 62.83

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.87

CX Basic pKa: 9.41

CX LogP: 4.45

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.35

References

1. Rong D, Zhou K, Fang W, Yang H, Zhang Y, Shi Q, Huang Y, Li J, Dong H, Li L, Ding J, Huang X, Wang Y..  (2022)  Structure-Aided Design, Synthesis, and Biological Evaluation of Potent and Selective Non-Nucleoside Inhibitors Targeting Protein Arginine Methyltransferase 5.,  65  (11.0): [PMID:35612488] [10.1021/acs.jmedchem.2c00398]

Source

Source(1):

• Scientific Literature