ID: ALA3143582

Max Phase: Preclinical

Molecular Formula: C12H16N5O7P

Molecular Weight: 373.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C12H16N5O7P/c1-5-22-8-6(2-21-25(18,19)20)24-12(9(8)23-5)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12H,2H2,1H3,(H2,13,14,15)(H2,18,19,20)/t5?,6-,8-,9-,12-/m1/s1

Standard InChI Key:  WZFOTKXEFMFLOB-NRJACJQQSA-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: 373.26

Molecular Weight (Monoisotopic): 373.0787

AlogP: -0.45

#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: -3.29

CX LogD: -4.29

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.91

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]

Source

Source(1):

• Scientific Literature