ID: ALA4552486

Max Phase: Preclinical

Molecular Formula: C16H24N6O8S

Molecular Weight: 460.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H](O)[C@H](O)C(=O)NS(=O)(=O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1

Standard InChI:  InChI=1S/C16H24N6O8S/c1-7(2)11(24)12(25)15(26)21-31(27,28)29-4-8-3-9(23)16(30-8)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,16,23-25H,3-4H2,1-2H3,(H,21,26)(H2,17,18,19)/t8-,9+,11+,12-,16+/m0/s1

Standard InChI Key:  MRVJZYCHIRPECR-YAKXEHOSSA-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: 460.47

Molecular Weight (Monoisotopic): 460.1376

AlogP: -2.19

#Rotatable Bonds: 8

Polar Surface Area: 212.01

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.68

CX Basic pKa: 4.92

CX LogP: -3.26

CX LogD: -2.87

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 0.78

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