ID: ALA3143503

Max Phase: Preclinical

Molecular Formula: C32H32N2O8

Molecular Weight: 572.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](N2CCCCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C32H32N2O8/c35-29(22-13-5-1-6-14-22)39-21-25-26(41-30(36)23-15-7-2-8-16-23)27(42-31(37)24-17-9-3-10-18-24)28(40-25)34-20-12-4-11-19-33-32(34)38/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,33,38)/t25-,26-,27-,28-/m1/s1

Standard InChI Key:  XXSAMXZUKQWVMB-BIYDSLDMSA-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: 572.61

Molecular Weight (Monoisotopic): 572.2159

AlogP: 4.22

#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: 13.19

CX Basic pKa:

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: 0.42

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