ID: ALA3314931

Max Phase: Preclinical

Molecular Formula: C15H27N6O13P3S

Molecular Weight: 624.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCSc1nc(N)c2nnn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C15H27N6O13P3S/c1-2-3-4-5-6-38-15-17-12(16)9-13(18-15)21(20-19-9)14-11(23)10(22)8(32-14)7-31-36(27,28)34-37(29,30)33-35(24,25)26/h8,10-11,14,22-23H,2-7H2,1H3,(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1

Standard InChI Key:  ZVFIDHKLFPDXLF-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: 624.40

Molecular Weight (Monoisotopic): 624.0570

AlogP: 0.44

#Rotatable Bonds: 14

Polar Surface Area: 292.02

Molecular Species: ACID

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.79

CX Basic pKa: 1.52

CX LogP: -0.63

CX LogD: -7.11

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.06

Np Likeness Score: 0.29

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