ID: ALA4587945

Max Phase: Preclinical

Molecular Formula: C18H24N8O7S

Molecular Weight: 496.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1cc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[nH]n1

Standard InChI:  InChI=1S/C18H24N8O7S/c1-18(2,3)10-4-8(23-24-10)16(29)25-34(30,31)32-5-9-12(27)13(28)17(33-9)26-7-22-11-14(19)20-6-21-15(11)26/h4,6-7,9,12-13,17,27-28H,5H2,1-3H3,(H,23,24)(H,25,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1

Standard InChI Key:  GPMWQBYRXAUTRB-DMEFTLKTSA-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: 496.51

Molecular Weight (Monoisotopic): 496.1489

AlogP: -1.26

#Rotatable Bonds: 6

Polar Surface Area: 220.46

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.86

CX Basic pKa: 4.92

CX LogP: -1.67

CX LogD: -1.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.05

References

1. Yoon S, Kim SE, Kim JH, Yoon I, Tran PT, Ann J, Kim C, Byun WS, Lee S, Kim S, Lee J, Lee J..  (2019)  Structure-activity relationship of leucyladenylate sulfamate analogues as leucyl-tRNA synthetase (LRS)-targeting inhibitors of Mammalian target of rapamycin complex 1 (mTORC1).,  27  (6): [PMID:30755350] [10.1016/j.bmc.2019.01.037]

Source

Source(1):

• Scientific Literature