ID: ALA3580896

Max Phase: Preclinical

Molecular Formula: C12H13FN4O3

Molecular Weight: 280.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ccn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C12H13FN4O3/c13-7-6(3-18)9(19)10(20)8(7)17-2-1-5-11(14)15-4-16-12(5)17/h1-2,4,8-10,18-20H,3H2,(H2,14,15,16)/t8-,9-,10+/m1/s1

Standard InChI Key:  MQYLAQUCIFJPEH-BBBLOLIVSA-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: 280.26

Molecular Weight (Monoisotopic): 280.0972

AlogP: -0.49

#Rotatable Bonds: 2

Polar Surface Area: 117.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.96

CX Basic pKa: 6.64

CX LogP: -1.60

CX LogD: -1.67

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 0.52

References

1. Chandra G, Moon YW, Lee Y, Jang JY, Song J, Nayak A, Oh K, Mulamoottil VA, Sahu PK, Kim G, Chang TS, Noh M, Lee SK, Choi S, Jeong LS..  (2015)  Structure-Activity Relationships of Neplanocin A Analogues as S-Adenosylhomocysteine Hydrolase Inhibitors and Their Antiviral and Antitumor Activities.,  58  (12): [PMID:26010585] [10.1021/acs.jmedchem.5b00553]

Source

Source(1):

• Scientific Literature