ID: ALA3143581

Max Phase: Preclinical

Molecular Formula: C13H18N5O7P

Molecular Weight: 387.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C13H18N5O7P/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H2,19,20,21)/t6-,8-,9-,12-/m1/s1

Standard InChI Key:  VSMZQMMFUQMPRU-WOUKDFQISA-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: 387.29

Molecular Weight (Monoisotopic): 387.0944

AlogP: -0.06

#Rotatable Bonds: 4

Polar Surface Area: 164.07

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.22

CX Basic pKa: 4.88

CX LogP: -3.04

CX LogD: -4.04

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: 0.94

References

1. Hai TT, Picker D, Abo M, Hampton A..  (1982)  Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives.,  25  (7): [PMID:6286970] [10.1021/jm00349a008]

2. Hampton A, Sasaki T, Perini F, Slotin LA, Kappler F..  (1976)  Design of substrate-site-directed irreversible inhibitors of adenosine 5'-phosphate aminohydrolase. Effect of substrate substituents on affinity for the substrate site.,  19  (8): [PMID:966249] [10.1021/jm00230a011]

Source

Source(1):

• Scientific Literature