ID: ALA609775

Max Phase: Preclinical

Molecular Formula: C14H19N7O5

Molecular Weight: 365.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19N7O5/c1-6(22)16-2-3-17-13(25)10-8(23)9(24)14(26-10)21-5-20-7-11(15)18-4-19-12(7)21/h4-5,8-10,14,23-24H,2-3H2,1H3,(H,16,22)(H,17,25)(H2,15,18,19)/t8-,9+,10-,14?/m0/s1

Standard InChI Key:  GGOVCSJSAPZKEW-JDSSLJPYSA-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: 365.35

Molecular Weight (Monoisotopic): 365.1448

AlogP: -2.72

#Rotatable Bonds: 5

Polar Surface Area: 177.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa: 4.92

CX LogP: -3.33

CX LogD: -3.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

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