ID: ALA2113489

Max Phase: Preclinical

Molecular Formula: C16H22N6O4

Molecular Weight: 362.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCCC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H22N6O4/c17-13-9-14(19-6-18-13)22(7-20-9)16-11(24)10(23)12(26-16)15(25)21-8-4-2-1-3-5-8/h6-8,10-12,16,23-24H,1-5H2,(H,21,25)(H2,17,18,19)/t10-,11+,12-,16+/m0/s1

Standard InChI Key:  LBXKUSAVTWZPRD-MEQWQQMJSA-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: 362.39

Molecular Weight (Monoisotopic): 362.1703

AlogP: -0.52

#Rotatable Bonds: 3

Polar Surface Area: 148.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.39

CX Basic pKa: 4.92

CX LogP: -0.55

CX LogD: -0.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: 0.37

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