ID: ALA3143504

Max Phase: Preclinical

Molecular Formula: C29H26N2O8

Molecular Weight: 530.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](N2CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C29H26N2O8/c32-26(19-10-4-1-5-11-19)36-18-22-23(38-27(33)20-12-6-2-7-13-20)24(25(37-22)31-17-16-30-29(31)35)39-28(34)21-14-8-3-9-15-21/h1-15,22-25H,16-18H2,(H,30,35)/t22-,23-,24-,25-/m1/s1

Standard InChI Key:  RGDFLTPTYRPMKD-ZGFBMJKBSA-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: 530.53

Molecular Weight (Monoisotopic): 530.1689

AlogP: 3.04

#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: 12.98

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: 0.40

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