ID: ALA5265759

Max Phase: Preclinical

Molecular Formula: C29H37N6O7+

Molecular Weight: 581.65

Representations

Canonical SMILES:  CC(C)(C)c1cc(C[n+]2cn([C@@H]3O[C@H](CNc4c(O)c(=O)c4=O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)cc(C(C)(C)C)c1

Standard InChI:  InChI=1S/C29H36N6O7/c1-28(2,3)14-7-13(8-15(9-14)29(4,5)6)11-34-12-35(24-18(34)25(41)33-27(30)32-24)26-23(40)19(36)16(42-26)10-31-17-20(37)22(39)21(17)38/h7-9,12,16,19,23,26,36,40H,10-11H2,1-6H3,(H4-,30,31,32,33,37,38,39,41)/p+1/t16-,19-,23-,26-/m1/s1

Standard InChI Key:  FONKPXWTTOOALW-VWWILEHOSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 581.65

Molecular Weight (Monoisotopic): 581.2718

AlogP: 0.27

#Rotatable Bonds: 6

Polar Surface Area: 196.67

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.06

CX Basic pKa:

CX LogP: -1.83

CX LogD: -1.99

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 0.24

References

1. Soukarieh F, Nowicki MW, Bastide A, Pöyry T, Jones C, Dudek K, Patwardhan G, Meullenet F, Oldham NJ, Walkinshaw MD, Willis AE, Fischer PM..  (2016)  Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.,  124  [PMID:27592390] [10.1016/j.ejmech.2016.08.047]

Source

Source(1):

• Scientific Literature