ID: ALA3142845

Max Phase: Preclinical

Molecular Formula: C11H18N5O13P3

Molecular Weight: 521.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H18N5O13P3/c1-25-8-5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1

Standard InChI Key:  KBRUDTFHPCJUEC-IOSLPCCCSA-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: 521.21

Molecular Weight (Monoisotopic): 521.0114

AlogP: -0.97

#Rotatable Bonds: 9

Polar Surface Area: 268.13

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: -4.72

CX LogD: -9.83

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: 1.35

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