ID: ALA5195440

Max Phase: Preclinical

Molecular Formula: C23H29FN4O2

Molecular Weight: 412.51

Representations

Canonical SMILES:  Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12

Standard InChI:  InChI=1S/C23H29FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,12,15-17,26H,2-4,6,8-11,13H2,1H3,(H,25,30)/t15-,16+,17+/m1/s1

Standard InChI Key:  UYSOGWLYOSWGNI-IKGGRYGDSA-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: 412.51

Molecular Weight (Monoisotopic): 412.2275

AlogP: 2.96

#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:

CX Basic pKa: 8.16

CX LogP: 2.13

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: -1.03

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