ID: ALA608595

Max Phase: Preclinical

Molecular Formula: C10H12N6O5

Molecular Weight: 296.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](C(=O)NO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H12N6O5/c11-7-3-8(13-1-12-7)16(2-14-3)10-5(18)4(17)6(21-10)9(19)15-20/h1-2,4-6,10,17-18,20H,(H,15,19)(H2,11,12,13)/t4-,5+,6-,10?/m0/s1

Standard InChI Key:  JKMMPUVFRIXQOW-TXDDJGQJSA-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: 296.24

Molecular Weight (Monoisotopic): 296.0869

AlogP: -2.47

#Rotatable Bonds: 2

Polar Surface Area: 168.64

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.59

CX Basic pKa: 4.92

CX LogP: -2.58

CX LogD: -2.61

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.30

Np Likeness Score: 0.73

References

1. Umino T, Yoshioka K, Saitoh Y, Minakawa N, Nakata H, Matsuda A..  (2001)  Nucleosides and nucleotides. 200. Reinvestigation of 5'-N-ethylcarboxamidoadenosine derivatives: structure-activity relationships for P(3) purinoceptor-like proteins.,  44  (2): [PMID:11170630] [10.1021/jm000150k]

Source

Source(1):

• Scientific Literature