ID: ALA3245952

Max Phase: Preclinical

Molecular Formula: C12H15N3O3

Molecular Weight: 249.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ncn(C2CCCCO2)c1CC#N

Standard InChI:  InChI=1S/C12H15N3O3/c1-17-12(16)11-9(5-6-13)15(8-14-11)10-4-2-3-7-18-10/h8,10H,2-5,7H2,1H3

Standard InChI Key:  BUFQZEZKNJAWDJ-UHFFFAOYSA-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: 249.27

Molecular Weight (Monoisotopic): 249.1113

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 77.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.15

CX Basic pKa: 3.40

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.43

References

1. Cook PD, Allen LB, Streeter DG, Huffman JH, Sidwell RW, Robins RK..  (1978)  Synthesis and antiviral and enzymatic studies of certain 3-deazaguanines and their imidazolecarboxamide precursors.,  21  (12): [PMID:722730] [10.1021/jm00210a008]

Source

Source(1):

• Scientific Literature