ID: ALA609809

Max Phase: Preclinical

Molecular Formula: C11H19N6O13P3

Molecular Weight: 536.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H19N6O13P3/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-19H,2H2,1H3,(H,13,16)(H,23,24)(H,25,26)(H2,12,14,15)(H2,20,21,22)/t4-,6-,7-,10?/m1/s1

Standard InChI Key:  KFFQLLHVSXGYKH-VTHZCTBJSA-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: 536.22

Molecular Weight (Monoisotopic): 536.0223

AlogP: -1.59

#Rotatable Bonds: 9

Polar Surface Area: 291.16

Molecular Species: ACID

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.48

CX LogP: -5.16

CX LogD: -10.31

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: 1.00

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