ID: ALA603354

Max Phase: Preclinical

Molecular Formula: C10H10N6O3

Molecular Weight: 262.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C10H10N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,(H2,12,13,14)/t4-,6-,7-,10?/m1/s1

Standard InChI Key:  KVVXGGBOVOUTBB-VTHZCTBJSA-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: 262.23

Molecular Weight (Monoisotopic): 262.0814

AlogP: -1.45

#Rotatable Bonds: 1

Polar Surface Area: 143.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 4.92

CX LogP: -1.71

CX LogD: -1.71

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: 0.63

References

1. Matsuda A, Kosaki H, Yoshimura Y, Shuto S, Ashida N, Konno K, Shigeta S.  (1995)  Nucleosides and nucleotides. 142. an alternative synthesis of and its antiviral activity,  5  (15): [10.1016/0960-894X(95)00270-4]

2. Matsuda A, Kosaki H, Saitoh Y, Yoshimura Y, Minakawa N, Nakata H..  (1998)  Nucleosides and nucleotides. 177. 9-(6,7-dideoxy-beta-D-allo-hept-5- ynofuranosyl)adenine: a selective and potent ligand for P3 purinoceptor-like protein.,  41  (15): [PMID:9667957] [10.1021/jm9802822]

Source

Source(1):

• Scientific Literature