ID: ALA2203409

Max Phase: Preclinical

Molecular Formula: C35H40N3O10P

Molecular Weight: 693.69

Molecule Type: Small molecule

Representations

Synonyms (1): Uridine 3'-(4-Hydroxytamoxifen Phosphate)
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)cc1)c1ccccc1

Standard InChI:  InChI=1S/C35H40N3O10P/c1-4-28(23-8-6-5-7-9-23)31(24-10-14-26(15-11-24)45-21-20-37(2)3)25-12-16-27(17-13-25)47-49(43,44)48-33-29(22-39)46-34(32(33)41)38-19-18-30(40)36-35(38)42/h5-19,29,32-34,39,41H,4,20-22H2,1-3H3,(H,43,44)(H,36,40,42)/b31-28+/t29-,32-,33-,34-/m1/s1

Standard InChI Key:  ZIMRQKAMSCEBRO-NZIOMIQQSA-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: 693.69

Molecular Weight (Monoisotopic): 693.2451

AlogP: 3.66

#Rotatable Bonds: 14

Polar Surface Area: 172.78

Molecular Species: ZWITTERION

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.32

CX Basic pKa: 8.72

CX LogP: 2.40

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: 0.44

References

1. Ellis GA, McGrath NA, Palte MJ, Raines RT..  (2012)  Ribonuclease-Activated Cancer Prodrug.,  3  (4): [PMID:22611478] [10.1021/ml2002554]

Source

Source(1):

• Scientific Literature