ID: ALA608929

Max Phase: Preclinical

Molecular Formula: C14H23N6O15P3S

Molecular Weight: 640.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(SCCC(N)C(=O)O)n2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C14H23N6O15P3S/c15-5(13(23)24)1-2-39-14-19-7-10(16)17-4-18-11(7)20(14)12-9(22)8(21)6(33-12)3-32-37(28,29)35-38(30,31)34-36(25,26)27/h4-6,8-9,12,21-22H,1-3,15H2,(H,23,24)(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5?,6-,8-,9-,12?/m1/s1

Standard InChI Key:  URRMHFPWCIIDFP-DHXOXCDCSA-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: 640.35

Molecular Weight (Monoisotopic): 640.0155

AlogP: -1.73

#Rotatable Bonds: 13

Polar Surface Area: 342.45

Molecular Species: ZWITTERION

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.88

CX Basic pKa: 9.50

CX LogP: -7.36

CX LogD: -12.57

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.09

Np Likeness Score: 0.73

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