ID: ALA2408215

Max Phase: Preclinical

Molecular Formula: C28H37N6O9P

Molecular Weight: 632.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCC)OC[C@@H]1OC[C@H](n2cnc3c(NC4CC4)ncnc32)O1

Standard InChI:  InChI=1S/C28H37N6O9P/c1-4-38-23(35)13-10-19-8-6-7-9-21(19)43-44(37,33-18(3)28(36)39-5-2)41-15-24-40-14-22(42-24)34-17-31-25-26(32-20-11-12-20)29-16-30-27(25)34/h6-9,16-18,20,22,24H,4-5,10-15H2,1-3H3,(H,33,37)(H,29,30,32)/t18-,22+,24+,44?/m0/s1

Standard InChI Key:  NTIYEFQXSYNGLO-KKGVRPMPSA-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: 632.61

Molecular Weight (Monoisotopic): 632.2360

AlogP: 3.51

#Rotatable Bonds: 16

Polar Surface Area: 174.25

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa: 4.71

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -0.18

References

1. Bondada L, Detorio M, Bassit L, Tao S, Montero CM, Singletary TM, Zhang H, Zhou L, Cho JH, Coats SJ, Schinazi RF..  (2013)  Adenosine Dioxolane Nucleoside Phosphoramidates as Antiviral Agents for Human Immunodeficiency and Hepatitis B Viruses.,  4  (8): [PMID:24015326] [10.1021/ml4001497]

Source

Source(1):

• Scientific Literature