ID: ALA609774

Max Phase: Preclinical

Molecular Formula: C20H26N6O4

Molecular Weight: 414.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](C(=O)NC2C3CC4CC(C3)CC2C4)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C20H26N6O4/c21-17-13-18(23-6-22-17)26(7-24-13)20-15(28)14(27)16(30-20)19(29)25-12-10-2-8-1-9(4-10)5-11(12)3-8/h6-12,14-16,20,27-28H,1-5H2,(H,25,29)(H2,21,22,23)/t8?,9?,10?,11?,12?,14-,15+,16-,20?/m0/s1

Standard InChI Key:  QGZRXXNUTHHOES-GSTYMQATSA-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: 414.47

Molecular Weight (Monoisotopic): 414.2016

AlogP: -0.03

#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: -0.18

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: 0.40

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