ID: ALA4589836

Max Phase: Preclinical

Molecular Formula: C18H13N3O3S

Molecular Weight: 351.39

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C18H13N3O3S/c19-12-13-4-3-7-16(10-13)18(22)20-21-25(23,24)17-9-8-14-5-1-2-6-15(14)11-17/h1-11,21H,(H,20,22)

Standard InChI Key:  XPRBRTPSMNDVQB-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: 351.39

Molecular Weight (Monoisotopic): 351.0678

AlogP: 2.33

#Rotatable Bonds: 4

Polar Surface Area: 99.06

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.22

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -2.00

References

1. Leaver DJ, Cleary B, Nguyen N, Priebbenow DL, Lagiakos HR, Sanchez J, Xue L, Huang F, Sun Y, Mujumdar P, Mudududdla R, Varghese S, Teguh S, Charman SA, White KL, Katneni K, Cuellar M, Strasser JM, Dahlin JL, Walters MA, Street IP, Monahan BJ, Jarman KE, Sabroux HJ, Falk H, Chung MC, Hermans SJ, Parker MW, Thomas T, Baell JB..  (2019)  Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.,  62  (15): [PMID:31256587] [10.1021/acs.jmedchem.9b00665]

Source

Source(1):

• Scientific Literature