ID: ALA4586616

Max Phase: Preclinical

Molecular Formula: C16H23N5O9S

Molecular Weight: 461.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H23N5O9S/c1-7(2)3-8(22)14(25)20-31(27,28)29-4-9-11(23)12(24)16(30-9)21-6-19-10-13(21)17-5-18-15(10)26/h5-9,11-12,16,22-24H,3-4H2,1-2H3,(H,20,25)(H,17,18,26)/t8-,9+,11+,12+,16+/m0/s1

Standard InChI Key:  CTPGGSVDEUZJAL-LEJQEAHTSA-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: 461.45

Molecular Weight (Monoisotopic): 461.1216

AlogP: -2.48

#Rotatable Bonds: 8

Polar Surface Area: 205.96

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.71

CX Basic pKa: 0.58

CX LogP: -2.00

CX LogD: -2.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 0.77

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