ID: ALA5281849

Max Phase: Preclinical

Molecular Formula: C30H36N7O8P

Molecular Weight: 653.63

Representations

Canonical SMILES:  C[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C30H36N7O8P/c1-19(29(39)42-14-21-9-5-3-6-10-21)35-46(41,36-20(2)30(40)43-15-22-11-7-4-8-12-22)44-16-23-13-24(38)28(45-23)37-18-34-25-26(31)32-17-33-27(25)37/h3-12,17-20,23-24,28,38H,13-16H2,1-2H3,(H2,31,32,33)(H2,35,36,41)/t19-,20-,23-,24+,28+/m0/s1

Standard InChI Key:  XUUDYJGCIGPNJB-ZEKBRLKRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 653.63

Molecular Weight (Monoisotopic): 653.2363

AlogP: 2.62

#Rotatable Bonds: 14

Polar Surface Area: 202.04

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa: 4.92

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: 0.40

References

1. Serpi M, Ferrari V, McGuigan C, Ghazaly E, Pepper C..  (2022)  Synthesis and Characterization of NUC-7738, an Aryloxy Phosphoramidate of 3'-Deoxyadenosine, as a Potential Anticancer Agent.,  65  (23.0): [PMID:36417756] [10.1021/acs.jmedchem.2c01348]

Source

Source(1):

• Scientific Literature