ID: ALA4541520

Max Phase: Preclinical

Molecular Formula: C16H24N6O7S

Molecular Weight: 444.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H24N6O7S/c1-8(2)3-10(24)16(25)21-30(26,27)28-5-11-9(23)4-12(29-11)22-7-20-13-14(17)18-6-19-15(13)22/h6-12,23-24H,3-5H2,1-2H3,(H,21,25)(H2,17,18,19)/t9-,10-,11+,12+/m0/s1

Standard InChI Key:  RNAFSVPHLROGTR-NNYUYHANSA-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: 444.47

Molecular Weight (Monoisotopic): 444.1427

AlogP: -1.16

#Rotatable Bonds: 8

Polar Surface Area: 191.78

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.71

CX Basic pKa: 4.94

CX LogP: -2.06

CX LogD: -1.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: 0.62

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