ID: ALA3314935

Max Phase: Preclinical

Molecular Formula: C14H24N5O13P3

Molecular Weight: 563.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C14H24N5O13P3/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(21)10(20)8(30-14)5-29-34(25,26)32-35(27,28)31-33(22,23)24/h6-8,10-11,14,20-21H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H2,22,23,24)/t8-,10-,11-,14-/m1/s1

Standard InChI Key:  CZALFAHMGDSHPZ-IDTAVKCVSA-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: 563.29

Molecular Weight (Monoisotopic): 563.0583

AlogP: -0.37

#Rotatable Bonds: 11

Polar Surface Area: 256.35

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.57

CX LogP: -3.65

CX LogD: -8.82

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: 0.84

References

1. Gillerman I, Lecka J, Simhaev L, Munkonda MN, Fausther M, Martín-Satué M, Senderowitz H, Sévigny J, Fischer B..  (2014)  2-Hexylthio-β,γ-CH2-ATP is an effective and selective NTPDase2 inhibitor.,  57  (14): [PMID:24972256] [10.1021/jm401933c]

Source

Source(1):

• Scientific Literature