ID: ALA4585890

Max Phase: Preclinical

Molecular Formula: C17H14F2N4O4S

Molecular Weight: 408.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)NNC(=O)c2cc(F)cc(-n3cccn3)c2)c(F)c1

Standard InChI:  InChI=1S/C17H14F2N4O4S/c1-27-14-3-4-16(15(19)10-14)28(25,26)22-21-17(24)11-7-12(18)9-13(8-11)23-6-2-5-20-23/h2-10,22H,1H3,(H,21,24)

Standard InChI Key:  IKPGKEYLFPWBJY-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: 408.39

Molecular Weight (Monoisotopic): 408.0704

AlogP: 1.78

#Rotatable Bonds: 6

Polar Surface Area: 102.32

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa: 1.60

CX LogP: 2.06

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -2.74

References

1. Priebbenow DL, Leaver DJ, Nguyen N, Cleary B, Lagiakos HR, Sanchez J, Xue L, Huang F, Sun Y, Mujumdar P, Mudududdla R, Varghese S, Teguh S, Charman SA, White KL, Shackleford DM, Katneni K, Cuellar M, Strasser JM, Dahlin JL, Walters MA, Street IP, Monahan BJ, Jarman KE, Jousset Sabroux H, Falk H, Chung MC, Hermans SJ, Downer NL, Parker MW, Voss AK, Thomas T, Baell JB..  (2020)  Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.,  63  (9): [PMID:32118427] [10.1021/acs.jmedchem.9b02071]

Source

Source(1):

• Scientific Literature