(S)-N-(1-((4-cyanophenyl)amino)-4-cyclopropyl-1-oxobutan-2-yl)-3-ethyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

ID: ALA5281868

Chembl Id: CHEMBL5281868

Max Phase: Preclinical

Molecular Formula: C27H32N4O3

Molecular Weight: 460.58

Names and Identifiers

Canonical SMILES:  CCc1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2

Standard InChI:  InChI=1S/C27H32N4O3/c1-4-19-23-21(13-27(2,3)14-22(23)32)30-24(19)26(34)31-20(12-9-16-5-6-16)25(33)29-18-10-7-17(15-28)8-11-18/h7-8,10-11,16,20,30H,4-6,9,12-14H2,1-3H3,(H,29,33)(H,31,34)/t20-/m0/s1

Standard InChI Key:  VYOZHHZBEFUPBN-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA5281868

   ---

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: 460.58

Molecular Weight (Monoisotopic): 460.2474

AlogP: 4.53

#Rotatable Bonds: 8

Polar Surface Area: 114.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.78

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