N1-(7-((5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridin-3-yl)methoxy)-2-cyclobutylquinolin-4-yl)-N2,N2-dimethylethane-1,2-diamine

ID: ALA5094936

Chembl Id: CHEMBL5094936

PubChem CID: 156304005

Max Phase: Preclinical

Molecular Formula: C29H32N8O

Molecular Weight: 508.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCNc1cc(C2CCC2)nc2cc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)ccc12

Standard InChI:  InChI=1S/C29H32N8O/c1-36(2)11-9-32-26-14-25(20-4-3-5-20)35-27-13-22(6-7-23(26)27)38-17-19-12-21(16-31-15-19)37-10-8-24-28(30)33-18-34-29(24)37/h6-8,10,12-16,18,20H,3-5,9,11,17H2,1-2H3,(H,32,35)(H2,30,33,34)

Standard InChI Key:  TWCDYJKRWBIRME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094936

   ---

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: 508.63

Molecular Weight (Monoisotopic): 508.2699

AlogP: 4.77

#Rotatable Bonds: 9

Polar Surface Area: 107.01

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.06

CX LogP: 3.52

CX LogD: 0.91

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.08

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data