ID: ALA608035

Max Phase: Preclinical

Molecular Formula: C27H35N8O17P

Molecular Weight: 774.59

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-])cc1O

Standard InChI:  InChI=1S/C27H35N8O17P/c1-10(36)31-18-14(38)7-27(25(44)45,51-22(18)19(40)15(39)8-30-23(43)12-3-2-11(33-34-29)6-13(12)37)52-53(47,48)49-9-16-20(41)21(42)24(50-16)35-5-4-17(28)32-26(35)46/h2-6,14-16,18-22,24,37-42H,7-9H2,1H3,(H,30,43)(H,31,36)(H,44,45)(H,47,48)(H2,28,32,46)/t14?,15-,16-,18?,19-,20-,21-,22?,24?,27?/m1/s1

Standard InChI Key:  BZCRWZPANOPTGW-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: 774.59

Molecular Weight (Monoisotopic): 774.1858

AlogP: -3.19

#Rotatable Bonds: 14

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: -10.65

CX Basic pKa:

CX LogP: -3.26

CX LogD: -9.43

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: 0.86

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