ID: ALA419393

Max Phase: Preclinical

Molecular Formula: C11H12ClN5O2

Molecular Weight: 281.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H12ClN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9+/m1/s1

Standard InChI Key:  CWXWTVUEORINIV-VDAHYXPESA-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: 281.70

Molecular Weight (Monoisotopic): 281.0680

AlogP: -0.15

#Rotatable Bonds: 2

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa: 4.10

CX LogP: -0.84

CX LogD: -0.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: 0.57

References

1. Shuto S, Obara T, Toriya M, Hosoya M, Snoeck R, Andrei G, Balzarini J, De Clercq E..  (1992)  New neplanocin analogues. 1. Synthesis of 6'-modified neplanocin A derivatives as broad-spectrum antiviral agents.,  35  (2): [PMID:1732550] [10.1021/jm00080a018]

2. Converso A, Hartingh T, Fraley ME, Garbaccio RM, Hartman GD, Huang SY, Majercak JM, McCampbell A, Na SJ, Ray WJ, Savage MJ, Wolffe C, Yeh S, Yu Y, White R, Zhang R..  (2014)  Adenosine analogue inhibitors of S-adenosylhomocysteine hydrolase.,  24  (12): [PMID:24813734] [10.1016/j.bmcl.2014.04.034]

Source

Source(1):

• Scientific Literature