ID: ALA338477

Max Phase: Preclinical

Molecular Formula: C10H10ClN5O2

Molecular Weight: 267.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(Cl)nc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H10ClN5O2/c11-10-14-8(12)6-9(15-10)16(3-13-6)4-1-2-5(17)7(4)18/h1-5,7,17-18H,(H2,12,14,15)/t4-,5-,7+/m1/s1

Standard InChI Key:  FGGWFXXBNGSUIO-XAHCXIQSSA-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: 267.68

Molecular Weight (Monoisotopic): 267.0523

AlogP: -0.11

#Rotatable Bonds: 1

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: 13.19

CX Basic pKa: 2.36

CX LogP: -0.24

CX LogD: -0.24

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.53

References

1. Obara T, Shuto S, Saito Y, Snoeck R, Andrei G, Balzarini J, De Clercq E, Matsuda A..  (1996)  New neplanocin analogues. 7. Synthesis and antiviral activity of 2-halo derivatives of neplanocin A.,  39  (19): [PMID:8809173] [10.1021/jm960145+]

Source

Source(1):

• Scientific Literature