ID: ALA5195141

Max Phase: Preclinical

Molecular Formula: C16H15F4N3O4S

Molecular Weight: 421.37

Representations

Canonical SMILES:  CC(C)N(Cc1ccc(C(=O)NO)cn1)S(=O)(=O)c1cc(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C16H15F4N3O4S/c1-8(2)23(7-10-4-3-9(6-21-10)16(24)22-25)28(26,27)12-5-11(17)13(18)15(20)14(12)19/h3-6,8,25H,7H2,1-2H3,(H,22,24)

Standard InChI Key:  ROQOAJYHTWWMSE-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: 421.37

Molecular Weight (Monoisotopic): 421.0719

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 2.48

CX LogP: 1.81

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: -1.60

References

1. Nawar N, Bukhari S, Adile AA, Suk Y, Manaswiyoungkul P, Toutah K, Olaoye OO, Raouf YS, Sedighi A, Garcha HK, Hassan MM, Gwynne W, Israelian J, Radu TB, Geletu M, Abdeldayem A, Gawel JM, Cabral AD, Venugopal C, de Araujo ED, Singh SK, Gunning PT..  (2022)  Discovery of HDAC6-Selective Inhibitor NN-390 with in Vitro Efficacy in Group 3 Medulloblastoma.,  65  (4.0): [PMID:35119267] [10.1021/acs.jmedchem.1c01585]

Source

Source(1):

• Scientific Literature