ID: ALA3143505

Max Phase: Preclinical

Molecular Formula: C31H28N2O8

Molecular Weight: 556.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](N2CC=CCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C31H28N2O8/c34-28(21-12-4-1-5-13-21)38-20-24-25(40-29(35)22-14-6-2-7-15-22)26(41-30(36)23-16-8-3-9-17-23)27(39-24)33-19-11-10-18-32-31(33)37/h1-17,24-27H,18-20H2,(H,32,37)/t24-,25-,26-,27-/m1/s1

Standard InChI Key:  IBHAAVALPBLQKB-FPCALVHFSA-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: 556.57

Molecular Weight (Monoisotopic): 556.1846

AlogP: 3.60

#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: 12.96

CX Basic pKa:

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: 0.57

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