ID: ALA1161581

Max Phase: Preclinical

Molecular Formula: C17H27N7O5

Molecular Weight: 409.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H27N7O5/c1-3-8(2)11(18)17(27)24(28)5-10-14(26)13(25)9(29-10)4-23-7-22-12-15(19)20-6-21-16(12)23/h6-11,13-14,25-26,28H,3-5,18H2,1-2H3,(H2,19,20,21)/t8-,9-,10+,11-,13-,14+/m0/s1

Standard InChI Key:  FKTDOCDFLPJGTK-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: 409.45

Molecular Weight (Monoisotopic): 409.2074

AlogP: -1.51

#Rotatable Bonds: 7

Polar Surface Area: 185.87

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.19

CX Basic pKa: 8.97

CX LogP: -2.32

CX LogD: -2.53

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.27

Np Likeness Score: 0.36

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