ID: ALA608034

Max Phase: Preclinical

Molecular Formula: C27H35N8O17P

Molecular Weight: 774.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=Nc1ccc(C(=O)NCC(=O)NC2C(O)CC(OP(=O)(O)OC[C@H]3OC(n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)OC2[C@H](O)[C@H](O)CO)cc1

Standard InChI:  InChI=1S/C27H35N8O17P/c28-16-5-6-35(26(46)31-16)24-21(42)20(41)15(50-24)10-49-53(47,48)52-27(25(44)45)7-13(37)18(22(51-27)19(40)14(38)9-36)32-17(39)8-30-23(43)11-1-3-12(4-2-11)33-34-29/h1-6,13-15,18-22,24,36-38,40-42H,7-10H2,(H,30,43)(H,32,39)(H,44,45)(H,47,48)(H2,28,31,46)/t13?,14-,15-,18?,19-,20-,21-,22?,24?,27?/m1/s1

Standard InChI Key:  BIGWBYCZJVKKAJ-QAMPZHHXSA-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: 774.59

Molecular Weight (Monoisotopic): 774.1858

AlogP: -3.92

#Rotatable Bonds: 15

Polar Surface Area: 400.77

Molecular Species: ACID

HBA: 19

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.67

CX Basic pKa:

CX LogP: -4.42

CX LogD: -10.39

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: 0.74

References

1. Mirelis P, Brossmer R.  (1995)  Photoreactive CMP-sialic acids as substrates for 2,6-sialyltransferase,  5  (23): [10.1016/0960-894X(95)00491-B]

Source

Source(1):

• Scientific Literature