5'-methoxy-6'-(1-methyl-2,5,6,7-tetrahydro-1H-azepin-4-yl)spiro[cyclobutane-1,3'-indol]-2'-amine

ID: ALA5266889

Chembl Id: CHEMBL5266889

Max Phase: Preclinical

Molecular Formula: C19H25N3O

Molecular Weight: 311.43

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1C1=CCN(C)CCC1)N=C(N)C21CCC1

Standard InChI:  InChI=1S/C19H25N3O/c1-22-9-3-5-13(6-10-22)14-11-16-15(12-17(14)23-2)19(7-4-8-19)18(20)21-16/h6,11-12H,3-5,7-10H2,1-2H3,(H2,20,21)

Standard InChI Key:  VMVRYCYPSDCNEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266889

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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: 311.43

Molecular Weight (Monoisotopic): 311.1998

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 50.85

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 2.69

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: 0.53

References

1. Nishigaya Y, Takase S, Sumiya T, Kikuzato K, Sato T, Niwa H, Sato S, Nakata A, Sonoda T, Hashimoto N, Namie R, Honma T, Umehara T, Shirouzu M, Koyama H, Yoshida M, Ito A, Shirai F..  (2023)  Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.,  66  (6): [PMID:36882960] [10.1021/acs.jmedchem.2c02059]

Source

Source(1):

• Scientific Literature