ID: ALA4453131

Max Phase: Preclinical

Molecular Formula: C12H16N4O2S

Molecular Weight: 280.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O

Standard InChI:  InChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3

Standard InChI Key:  KWHFCWFYFHHJTG-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: 280.35

Molecular Weight (Monoisotopic): 280.0994

AlogP: 0.93

#Rotatable Bonds: 4

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.24

CX Basic pKa: 2.86

CX LogP: -0.54

CX LogD: -0.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -1.63

References

1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH..  (2019)  Identification and characterization of the first fragment hits for SETDB1 Tudor domain.,  27  (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020]

Source

Source(1):

• Scientific Literature