ID: ALA4520733

Max Phase: Preclinical

Molecular Formula: C17H21N7O9S

Molecular Weight: 499.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](O)[C@H](O)C2CC2)[C@H]2NC(=O)O[C@H]21

Standard InChI:  InChI=1S/C17H21N7O9S/c18-13-9-14(20-4-19-13)24(5-21-9)16-12-8(22-17(28)33-12)7(32-16)3-31-34(29,30)23-15(27)11(26)10(25)6-1-2-6/h4-8,10-12,16,25-26H,1-3H2,(H,22,28)(H,23,27)(H2,18,19,20)/t7-,8-,10-,11+,12-,16-/m1/s1

Standard InChI Key:  UMRFCYYQJRCEKF-FZRALXJLSA-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: 499.46

Molecular Weight (Monoisotopic): 499.1121

AlogP: -2.71

#Rotatable Bonds: 8

Polar Surface Area: 230.11

Molecular Species: ACID

HBA: 14

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.68

CX Basic pKa: 4.92

CX LogP: -3.57

CX LogD: -3.17

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 0.60

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