ID: ALA1161561

Max Phase: Preclinical

Molecular Formula: C17H26N6O5

Molecular Weight: 394.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H26N6O5/c1-3-8(2)11(18)17(26)27-5-10-14(25)13(24)9(28-10)4-23-7-22-12-15(19)20-6-21-16(12)23/h6-11,13-14,24-25H,3-5,18H2,1-2H3,(H2,19,20,21)/t8-,9-,10+,11-,13-,14+/m0/s1

Standard InChI Key:  KEQGZBWUEDPRGX-YASUDPGPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.43

Molecular Weight (Monoisotopic): 394.1965

AlogP: -1.19

#Rotatable Bonds: 7

Polar Surface Area: 171.63

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.78

CX Basic pKa: 7.47

CX LogP: -0.94

CX LogD: -1.28

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: 0.60

References

1. Lee J, Kang SU, Kim SY, Kim SE, Kang MK, Jo YJ, Kim S..  (2001)  Ester and hydroxamate analogues of methionyl and isoleucyl adenylates as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases.,  11  (8): [PMID:11327600] [10.1016/s0960-894x(01)00095-6]

2. Wróblewski AE, Głowacka IE, Piotrowska DG..  (2016)  1'-Homonucleosides and their structural analogues: A review.,  118  [PMID:27128178] [10.1016/j.ejmech.2016.04.034]

Source

Source(1):

• Scientific Literature