ID: ALA3143508

Max Phase: Preclinical

Molecular Formula: C30H28N2O8

Molecular Weight: 544.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](N2CCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C30H28N2O8/c33-27(20-11-4-1-5-12-20)37-19-23-24(39-28(34)21-13-6-2-7-14-21)25(40-29(35)22-15-8-3-9-16-22)26(38-23)32-18-10-17-31-30(32)36/h1-9,11-16,23-26H,10,17-19H2,(H,31,36)/t23-,24-,25-,26-/m1/s1

Standard InChI Key:  CODWYBLUNLZJJA-VEYUFSJPSA-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: 544.56

Molecular Weight (Monoisotopic): 544.1846

AlogP: 3.43

#Rotatable Bonds: 8

Polar Surface Area: 120.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.08

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: 0.48

References

1. Liu PS, Marquez VE, Driscoll JS, Fuller RW, McCormack JJ..  (1981)  Cyclic urea nucleosides. Cytidine deaminase activity as a function of aglycon ring size.,  24  (6): [PMID:7252974] [10.1021/jm00138a003]

Source

Source(1):

• Scientific Literature