(R)-(3-(4-Amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl)(1-((1-(cyclohept-2-en-1-yl)piperidin-4-yl)methyl)-1H-pyrrol-3-yl)methanone

ID: ALA4520134

Chembl Id: CHEMBL4520134

PubChem CID: 137349288

Max Phase: Preclinical

Molecular Formula: C29H39N7O

Molecular Weight: 501.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1

Standard InChI:  InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1

Standard InChI Key:  AVKAVKZKOFSSMY-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA4520134

   ---

2. Alternative Forms:

   

   ALA4520134

   ---

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: 501.68

Molecular Weight (Monoisotopic): 501.3216

AlogP: 4.21

#Rotatable Bonds: 5

Polar Surface Area: 85.21

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.72

CX LogP: 3.26

CX LogD: 0.52

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -0.46

References

1. Taylor AP, Swewczyk M, Kennedy S, Trush VV, Wu H, Zeng H, Dong A, Ferreira de Freitas R, Tatlock J, Kumpf RA, Wythes M, Casimiro-Garcia A, Denny RA, Parikh MD, Li F, Barsyte-Lovejoy D, Schapira M, Vedadi M, Brown PJ, Arrowsmith CH, Owen DR..  (2019)  Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.,  62  (17): [PMID:31415173] [10.1021/acs.jmedchem.9b00112]

Source

Source(1):

• Scientific Literature