ID: ALA5184871

Max Phase: Preclinical

Molecular Formula: C22H23FN4O2

Molecular Weight: 394.45

Representations

Canonical SMILES:  CC(=O)N1CCN(c2cccc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)CC1

Standard InChI:  InChI=1S/C22H23FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h3-7,12-13,25H,8-11H2,1-2H3,(H,24,29)

Standard InChI Key:  KEAFLBCTBFKBID-UHFFFAOYSA-N

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

Properties

Molecular Weight: 394.45

Molecular Weight (Monoisotopic): 394.1805

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 68.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 2.71

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.85

References

1. Alford JS, Lampe JW, Brach D, Chesworth R, Cosmopoulos K, Duncan KW, Eckley ST, Kutok JL, Raimondi A, Riera TV, Shook B, Tang C, Totman J, Farrow NA..  (2022)  Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.,  13  (7.0): [PMID:35859865] [10.1021/acsmedchemlett.2c00167]

Source

Source(1):

• Scientific Literature