ID: ALA1591830

Max Phase: Preclinical

Molecular Formula: C15H21Br2N5Na3O12P3

Molecular Weight: 719.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(=O)([O-])O)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C15H24Br2N5O12P3.3Na/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27;;;/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27);;;/q;3*+1/p-3/t8-,10-,11-,14+;;;/m0.../s1

Standard InChI Key:  KJYSFRKUFDOOSQ-JBNMKBNDSA-K

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: 719.11

Molecular Weight (Monoisotopic): 716.9001

AlogP: 1.19

#Rotatable Bonds: 11

Polar Surface Area: 247.12

Molecular Species: ACID

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.94

CX Basic pKa: 4.58

CX LogP: -2.46

CX LogD: -7.00

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: 0.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays