ID: ALA4456566

Max Phase: Preclinical

Molecular Formula: C21H23N3O2

Molecular Weight: 349.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C21H23N3O2/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-19-13-18(23-24-19)14-7-11-17(26-4)12-8-14/h5-13H,1-4H3,(H2,22,23,24,25)

Standard InChI Key:  SWSYSJWPIQTZEC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 349.43

Molecular Weight (Monoisotopic): 349.1790

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 1.61

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.38

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature