ID: ALA611865

Max Phase: Preclinical

Molecular Formula: C27H35N8O16P

Molecular Weight: 758.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC1C(O)CC(OP(=O)(O)OC[C@H]2OC(n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)OC1[C@H](O)[C@H](O)CNC(=O)c1ccc(N=[N+]=[N-])cc1

Standard InChI:  InChI=1S/C27H35N8O16P/c1-11(36)31-18-14(37)8-27(25(43)44,50-22(18)19(39)15(38)9-30-23(42)12-2-4-13(5-3-12)33-34-29)51-52(46,47)48-10-16-20(40)21(41)24(49-16)35-7-6-17(28)32-26(35)45/h2-7,14-16,18-22,24,37-41H,8-10H2,1H3,(H,30,42)(H,31,36)(H,43,44)(H,46,47)(H2,28,32,45)/t14?,15-,16-,18?,19-,20-,21-,22?,24?,27?/m1/s1

Standard InChI Key:  FUFDEMHYBYZIMH-IIEMJKPCSA-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: 758.59

Molecular Weight (Monoisotopic): 758.1909

AlogP: -2.89

#Rotatable Bonds: 14

Polar Surface Area: 380.54

Molecular Species: ACID

HBA: 18

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.65

CX Basic pKa:

CX LogP: -3.60

CX LogD: -9.58

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: 0.83

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