ID: ALA606221

Max Phase: Preclinical

Molecular Formula: C11H18N5O13P3

Molecular Weight: 521.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H18N5O13P3/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)1-2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,1-2H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11?/m1/s1

Standard InChI Key:  RGKSIHYBXOJSBP-YNJARDAQSA-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: -1.24

#Rotatable Bonds: 9

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: -5.30

CX LogD: -10.41

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: 1.27

References

1. Kappler F, Hai TT, Abo M, Hampton A..  (1982)  Species- or isozyme-specific enzyme inhibitors. 8. Synthesis of disubstituted two-substrate condensation products as inhibitors of rat adenylate kinases.,  25  (10): [PMID:6292418] [10.1021/jm00352a016]

2. 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