ID: ALA3314934

Max Phase: Preclinical

Molecular Formula: C12H20N5O13P3

Molecular Weight: 535.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)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/C12H20N5O13P3/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1

Standard InChI Key:  RHQFATSPMOXQFG-WOUKDFQISA-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: 535.24

Molecular Weight (Monoisotopic): 535.0270

AlogP: -1.15

#Rotatable Bonds: 9

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: 4.63

CX LogP: -4.38

CX LogD: -9.53

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 1.00

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