ID: ALA4466009

Max Phase: Preclinical

Molecular Formula: C17H27N4O7P

Molecular Weight: 430.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1C[C@H]2C[C@@]2(n2ccc(N)nc2=O)O1

Standard InChI:  InChI=1S/C17H27N4O7P/c1-10(2)27-15(22)11(3)20-29(24,25-4)26-9-13-7-12-8-17(12,28-13)21-6-5-14(18)19-16(21)23/h5-6,10-13H,7-9H2,1-4H3,(H,20,24)(H2,18,19,23)/t11-,12-,13-,17+,29?/m0/s1

Standard InChI Key:  GMTMECRWKCZUTK-VOCIQWDOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 430.40

Molecular Weight (Monoisotopic): 430.1617

AlogP: 0.99

#Rotatable Bonds: 9

Polar Surface Area: 144.00

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa:

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: 0.28

References

1. Rico L, Hanessian S..  (2019)  Synthesis of 1',2'-methano-2',3'-dideoxynucleosides as potential antivirals.,  29  (4): [PMID:30612845] [10.1016/j.bmcl.2018.12.054]

Source

Source(1):

• Scientific Literature