ID: ALA1231026

Max Phase: Preclinical

Molecular Formula: C15H23N5O14P2

Molecular Weight: 559.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

Standard InChI Key:  SRNWOUGRCWSEMX-KEOHHSTQSA-N

Molecule Features

Natural Product: Yes

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: 559.32

Molecular Weight (Monoisotopic): 559.0717

AlogP: -3.28

#Rotatable Bonds: 9

Polar Surface Area: 291.52

Molecular Species: ACID

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.86

CX Basic pKa: 4.92

CX LogP: -6.16

CX LogD: -8.79

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: 1.27

References

1.  (2018)  INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, 

2. Sherrill LM, Joya EE, Walker A, Roy A, Alhammad YM, Atobatele M, Wazir S, Abbas G, Keane P, Zhuo J, Leung AKL, Johnson DK, Lehtiö L, Fehr AR, Ferraris D..  (2022)  Design, synthesis and evaluation of inhibitors of the SARS-CoV-2 nsp3 macrodomain.,  67  [PMID:35597097] [10.1016/j.bmc.2022.116788]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data