ID: ALA1791431

Max Phase: Preclinical

Molecular Formula: C13H22N5O13P3S

Molecular Weight: 581.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C13H22N5O13P3S/c1-2-3-35-13(29-33(24,25)31-34(26,27)30-32(21,22)23)9-7(19)8(20)12(28-9)18-5-17-6-10(14)15-4-16-11(6)18/h4-5,7-9,12-13,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t7-,8+,9-,12+,13?/m0/s1

Standard InChI Key:  UTGOGFHSHODTOS-XWUUDUPGSA-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: 581.33

Molecular Weight (Monoisotopic): 581.0148

AlogP: -0.16

#Rotatable Bonds: 11

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.89

CX Basic pKa: 4.92

CX LogP: -3.61

CX LogD: -8.70

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: 0.88

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