ID: ALA608032

Max Phase: Preclinical

Molecular Formula: C34H40N5O17P

Molecular Weight: 821.69

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(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H40N5O17P/c1-16(40)37-24-20(41)13-34(32(48)49,56-57(51,52)53-15-22-27(45)28(46)31(54-22)39-12-11-23(35)38-33(39)50)55-29(24)26(44)21(42)14-36-30(47)19-9-7-18(8-10-19)25(43)17-5-3-2-4-6-17/h2-12,20-22,24,26-29,31,41-42,44-46H,13-15H2,1H3,(H,36,47)(H,37,40)(H,48,49)(H,51,52)(H2,35,38,50)/t20?,21-,22-,24?,26-,27-,28-,29?,31?,34?/m1/s1

Standard InChI Key:  TXVIFAKSBYTHJW-MPNBCYAYSA-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: 821.69

Molecular Weight (Monoisotopic): 821.2157

AlogP: -2.60

#Rotatable Bonds: 15

Polar Surface Area: 348.85

Molecular Species: ACID

HBA: 18

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.47

CX Basic pKa: 1.49

CX LogP: -2.56

CX LogD: -8.43

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.06

Np Likeness Score: 0.76

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