ID: ALA1625734

Max Phase: Preclinical

Molecular Formula: C10H13N5O7S

Molecular Weight: 347.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

Standard InChI Key:  WMPDNIYDPOEJTM-KQYNXXCUSA-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: 347.31

Molecular Weight (Monoisotopic): 347.0536

AlogP: -2.15

#Rotatable Bonds: 4

Polar Surface Area: 182.91

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.10

CX Basic pKa: 3.94

CX LogP: -5.16

CX LogD: -4.41

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: 1.28

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