ID: ALA338124

Max Phase: Preclinical

Molecular Formula: C15H22N4O2

Molecular Weight: 290.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(O)c2[nH]cc(C(CCO)C3CCCCC3)c2n1

Standard InChI:  InChI=1S/C15H22N4O2/c16-15-18-12-11(8-17-13(12)14(21)19-15)10(6-7-20)9-4-2-1-3-5-9/h8-10,17,20H,1-7H2,(H3,16,18,19,21)

Standard InChI Key:  IDVGTQJRQPROHN-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: 290.37

Molecular Weight (Monoisotopic): 290.1743

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 108.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.01

CX Basic pKa: 1.86

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: 0.30

References

1. Erion MD, Niwas S, Rose JD, Ananthan S, Allen M, Secrist JA, Babu YS, Bugg CE, Guida WC, Ealick SE..  (1993)  Structure-based design of inhibitors of purine nucleoside phosphorylase. 3. 9-Arylmethyl derivatives of 9-deazaguanine substituted on the methylene group.,  36  (24): [PMID:8254607] [10.1021/jm00076a004]

Source

Source(1):

• Scientific Literature