ID: ALA610977

Max Phase: Preclinical

Molecular Formula: C13H21N4O13P3S

Molecular Weight: 566.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCSc1ncnc2c1ncn2C1O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H21N4O13P3S/c1-2-3-4-34-11-7-10(14-5-15-11)17(6-16-7)12-8(18)9(19)13(27-12)28-32(23,24)30-33(25,26)29-31(20,21)22/h5-6,8-9,12-13,18-19H,2-4H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t8-,9+,12?,13-/m1/s1

Standard InChI Key:  FSKYZDHHCVEGBR-CEWYYZTQSA-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: 566.31

Molecular Weight (Monoisotopic): 566.0039

AlogP: 0.64

#Rotatable Bonds: 11

Polar Surface Area: 253.11

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.87

CX Basic pKa: 3.49

CX LogP: -2.55

CX LogD: -7.53

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.09

Np Likeness Score: 0.55

References

1. Kappler F, Hai TT, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 10. Adenosine 5'-triphosphate derivatives as substrates or inhibitors of methionine adenosyltransferases of rat normal and hepatoma tissues.,  29  (3): [PMID:3950912] [10.1021/jm00153a003]

Source

Source(1):

• Scientific Literature