ID: ALA354926

Max Phase: Preclinical

Molecular Formula: C14H11F3N4O

Molecular Weight: 308.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(O)c2[nH]cc(Cc3cccc(C(F)(F)F)c3)c2n1

Standard InChI:  InChI=1S/C14H11F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h1-3,5-6,19H,4H2,(H3,18,20,21,22)

Standard InChI Key:  CBTABLJYKHBPFF-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: 308.26

Molecular Weight (Monoisotopic): 308.0885

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 87.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.00

CX Basic pKa: 1.85

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.63

References

1. Montgomery JA, Niwas S, Rose JD, Secrist JA, Babu YS, Bugg CE, Erion MD, Guida WC, Ealick SE..  (1993)  Structure-based design of inhibitors of purine nucleoside phosphorylase. 1. 9-(arylmethyl) derivatives of 9-deazaguanine.,  36  (1): [PMID:8421291] [10.1021/jm00053a008]

Source

Source(1):

• Scientific Literature