ID: ALA4577562

Max Phase: Preclinical

Molecular Formula: C16H18N6O6S2

Molecular Weight: 454.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(Sc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H18N6O6S2/c17-13-10-14(20-7-19-13)22(21-15(10)29-8-4-2-1-3-5-8)16-12(24)11(23)9(28-16)6-27-30(18,25)26/h1-5,7,9,11-12,16,23-24H,6H2,(H2,17,19,20)(H2,18,25,26)/t9-,11-,12-,16-/m1/s1

Standard InChI Key:  YHRJIUXBQBEGPM-UBEDBUPSSA-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: 454.49

Molecular Weight (Monoisotopic): 454.0729

AlogP: -0.60

#Rotatable Bonds: 6

Polar Surface Area: 188.70

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.30

CX Basic pKa: 3.42

CX LogP: 0.11

CX LogD: 0.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.14

References

1.  (2018)  Atg7 inhibitors and the uses thereof, 

2. Huang SC,Adhikari S,Brownell JE,Calderwood EF,Chouitar J,D'Amore NR,England DB,Foley K,Harrison SJ,LeRoy PJ,Lok D,Lublinsky A,Ma LT,Menon S,Yang Y,Zhang J,Gould AE.  (2020)  Discovery and optimization of pyrazolopyrimidine sulfamates as ATG7 inhibitors.,  28  (19): [PMID:32912429] [10.1016/j.bmc.2020.115681]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data