ID: ALA2092766

Max Phase: Preclinical

Molecular Formula: C13H22N5O13P3

Molecular Weight: 549.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H22N5O13P3/c1-2-3-13(4-28-33(24,25)31-34(26,27)30-32(21,22)23)9(20)8(19)12(29-13)18-6-17-7-10(14)15-5-16-11(7)18/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t8-,9+,12-,13-/m1/s1

Standard InChI Key:  VTGAZKVFAIUFMD-OTMMVIPVSA-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: 549.26

Molecular Weight (Monoisotopic): 549.0427

AlogP: -0.46

#Rotatable Bonds: 10

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: -4.11

CX LogD: -9.22

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: 1.07

References

1. Kappler F, Hai TT, Cotter RJ, Hyver KJ, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 11. L-homocysteine-ATP S-C5' covalent adducts as inhibitors of rat methionine adenosyltransferases.,  29  (6): [PMID:3486976] [10.1021/jm00156a022]

2. Kappler F, Hai TT, Cotter RJ, Hyver KJ, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 11. L-homocysteine-ATP S-C5' covalent adducts as inhibitors of rat methionine adenosyltransferases.,  29  (6): [PMID:3486976] [10.1021/jm00156a022]

Source

Source(1):

• Scientific Literature